CID 3010036

Chembl263189

Structural Information

Molecular Formula
C54H74N16O8
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C54H74N16O8/c1-32(2)46(47(57)72)70-53(78)43(25-34-16-7-4-8-17-34)68-50(75)40(20-11-12-22-55)65-45(71)30-63-49(74)44(26-35-28-62-39-19-10-9-18-37(35)39)69-51(76)41(21-13-23-61-54(58)59)66-52(77)42(24-33-14-5-3-6-15-33)67-48(73)38(56)27-36-29-60-31-64-36/h3-10,14-19,28-29,31-32,38,40-44,46,62H,11-13,20-27,30,55-56H2,1-2H3,(H2,57,72)(H,60,64)(H,63,74)(H,65,71)(H,66,77)(H,67,73)(H,68,75)(H,69,76)(H,70,78)(H4,58,59,61)/t38-,40-,41-,42-,43-,44-,46-/m0/s1
InChIKey
GVZCSLQAOZMKFE-WKQFQDAQSA-N
Compound name
(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

1074.5875 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.5948 317.0
[M+Na]+ 1097.5767 314.0
[M-H]- 1073.5802 321.1
[M+NH4]+ 1092.6213 319.0
[M+K]+ 1113.5507 318.1
[M+H-H2O]+ 1057.5848 289.2
[M+HCOO]- 1119.5857 317.4
[M+CH3COO]- 1133.6014 318.3
[M+Na-2H]- 1095.5622 352.3
[M]+ 1074.5870 362.1
[M]- 1074.5880 362.1
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

No patent data available for this compound.