CID 139584996

Res-701-4

Structural Information

Molecular Formula
C103H115N23O25
SMILES
C[C@H](C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(CC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC3=CNC=N3)CC4=CNC5=CC=CC=C54)CC(=O)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CC9=CC=CC=C9)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC1=CNC2=C1C=CC=C2O)C(=O)O)CO)O
InChI
InChI=1S/C103H115N23O25/c1-53(128)88-101(148)124-80(51-127)102(149)126-33-13-23-81(126)100(147)122-78(44-85(134)109-49-86(135)113-76(42-83(104)132)97(144)118-74(39-59-46-108-68-22-11-9-19-65(59)68)96(143)120-75(41-61-48-106-52-112-61)90(137)111-50-87(136)125-88)99(146)119-73(38-58-45-107-67-21-10-8-18-64(58)67)95(142)116-69(34-54-14-4-2-5-15-54)91(138)114-70(35-55-16-6-3-7-17-55)93(140)121-77(43-84(105)133)98(145)117-71(36-56-25-29-62(129)30-26-56)92(139)115-72(37-57-27-31-63(130)32-28-57)94(141)123-79(103(150)151)40-60-47-110-89-66(60)20-12-24-82(89)131/h2-12,14-22,24-32,45-48,52-53,69-81,88,107-108,110,127-131H,13,23,33-44,49-51H2,1H3,(H2,104,132)(H2,105,133)(H,106,112)(H,109,134)(H,111,137)(H,113,135)(H,114,138)(H,115,139)(H,116,142)(H,117,145)(H,118,144)(H,119,146)(H,120,143)(H,121,140)(H,122,147)(H,123,141)(H,124,148)(H,125,136)(H,150,151)/t53-,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,88?/m1/s1
InChIKey
JHNVFWSVMMAWSD-CNPBOTFBSA-N
Compound name
2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[18-(2-amino-2-oxoethyl)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-12-(1H-imidazol-4-ylmethyl)-15-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23,27-nonaoxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontane-25-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(7-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

2073.8435 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2074.8508 269.0
[M+Na]+ 2096.8327 271.1
[M-H]- 2072.8362 270.1
[M+NH4]+ 2091.8773 268.7
[M+K]+ 2112.8067 265.5
[M+H-H2O]+ 2056.8408 241.7
[M+HCOO]- 2118.8417 268.0
[M+CH3COO]- 2132.8574 269.1
[M+Na-2H]- 2094.8182 288.1
[M]+ 2073.8430 278.7
[M]- 2073.8440 278.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.