CID 139584388

Res-701-2

Structural Information

Molecular Formula
C103H115N23O24
SMILES
CC1C(=O)N2CCCC2C(=O)NC(CC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)[C@@H](C)O)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
InChI
InChI=1S/C103H115N23O24/c1-53-102(148)126-34-14-24-81(126)100(146)123-79(45-85(133)109-50-86(134)114-77(43-83(104)131)97(143)119-75(40-60-47-108-69-23-12-10-20-66(60)69)96(142)121-76(42-62-49-106-52-112-62)90(136)111-51-87(135)125-88(54(2)127)101(147)113-53)99(145)120-74(39-59-46-107-68-22-11-9-19-65(59)68)95(141)117-70(35-55-15-5-3-6-16-55)91(137)115-71(36-56-17-7-4-8-18-56)93(139)122-78(44-84(105)132)98(144)118-72(37-57-26-30-63(128)31-27-57)92(138)116-73(38-58-28-32-64(129)33-29-58)94(140)124-80(103(149)150)41-61-48-110-89-67(61)21-13-25-82(89)130/h3-13,15-23,25-33,46-49,52-54,70-81,88,107-108,110,127-130H,14,24,34-45,50-51H2,1-2H3,(H2,104,131)(H2,105,132)(H,106,112)(H,109,133)(H,111,136)(H,113,147)(H,114,134)(H,115,137)(H,116,138)(H,117,141)(H,118,144)(H,119,143)(H,120,145)(H,121,142)(H,122,139)(H,123,146)(H,124,140)(H,125,135)(H,149,150)/t53?,54-,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,88?/m1/s1
InChIKey
CXJFFNSFXUKNNN-PAQLRPHSSA-N
Compound name
2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[18-(2-amino-2-oxoethyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-imidazol-4-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-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

3
References

0
Patents

2057.8486 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2058.8559 270.3
[M+Na]+ 2080.8378 272.7
[M-H]- 2056.8413 271.3
[M+NH4]+ 2075.8824 270.2
[M+K]+ 2096.8118 266.8
[M+H-H2O]+ 2040.8459 242.9
[M+HCOO]- 2102.8468 269.5
[M+CH3COO]- 2116.8625 270.5
[M+Na-2H]- 2078.8233 289.4
[M]+ 2057.8481 282.0
[M]- 2057.8491 282.0
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.