CID 122127

Ccris 6547

Structural Information

Molecular Formula
C56H79N15O9
SMILES
CC(C)C[C@@H](C(=O)N)NCC(CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)C(C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]4CC5=C(CN4)NC6=CC=CC=C56
InChI
InChI=1S/C56H79N15O9/c1-29(2)18-35(25-61-42(50(58)74)19-30(3)4)66-55(79)45(21-34-24-59-28-64-34)68-48(73)27-63-56(80)49(31(5)6)71-51(75)32(7)65-54(78)44(20-33-23-60-39-14-10-8-12-36(33)39)70-52(76)41(16-17-47(57)72)69-53(77)43-22-38-37-13-9-11-15-40(37)67-46(38)26-62-43/h8-15,23-24,28-32,35,41-45,49,60-62,67H,16-22,25-27H2,1-7H3,(H2,57,72)(H2,58,74)(H,59,64)(H,63,80)(H,65,78)(H,66,79)(H,68,73)(H,69,77)(H,70,76)(H,71,75)/t32?,35?,41-,42-,43+,44-,45-,49-/m0/s1
InChIKey
IUYCRRDHLJIJBB-XBSVZSNVSA-N
Compound name
(2S)-N-[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

112
References

105
Patents

1105.6185 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1106.6258 326.5
[M+Na]+ 1128.6077 339.1
[M+NH4]+ 1123.6523 338.7
[M+K]+ 1144.5817 327.5
[M-H]- 1104.6112 334.8
[M+Na-2H]- 1126.5932 344.4
[M]+ 1105.6180 338.1
[M]- 1105.6190 338.1
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

patents stripe