CID 16074157

Chembl211490

Structural Information

Molecular Formula
C33H41N9O6S
SMILES
C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](C)C(=O)NCC(=O)N)N
InChI
InChI=1S/C33H41N9O6S/c1-17(34)29(44)42-27(16-49)33(48)41-26(12-20-14-37-24-10-6-4-8-22(20)24)32(47)40-25(11-19-13-36-23-9-5-3-7-21(19)23)31(46)39-18(2)30(45)38-15-28(35)43/h3-10,13-14,17-18,25-27,36-37,49H,11-12,15-16,34H2,1-2H3,(H2,35,43)(H,38,45)(H,39,46)(H,40,47)(H,41,48)(H,42,44)/t17-,18-,25-,26-,27-/m0/s1
InChIKey
UUHHIZPURXKFMO-ZAUZBPKXSA-N
Compound name
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

691.29004 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.29732 256.9
[M+Na]+ 714.27926 261.8
[M-H]- 690.28276 260.3
[M+NH4]+ 709.32386 262.0
[M+K]+ 730.25320 262.5
[M+H-H2O]+ 674.28730 236.2
[M+HCOO]- 736.28824 262.5
[M+CH3COO]- 750.30389 265.3
[M+Na-2H]- 712.26471 281.4
[M]+ 691.28949 306.9
[M]- 691.29059 306.9
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.