CID 3010814

Wo-00140262

Structural Information

Molecular Formula
C34H53N5O8S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NS(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C34H53N5O8S/c1-7-22(5)28(38-32(43)26(19-21(3)4)36-30(41)24-17-13-10-14-18-24)33(44)37-27(20-23-15-11-9-12-16-23)31(42)35-25(8-2)29(40)34(45)39-48(6,46)47/h10,13-14,17-18,21-23,25-28H,7-9,11-12,15-16,19-20H2,1-6H3,(H,35,42)(H,36,41)(H,37,44)(H,38,43)(H,39,45)/t22-,25-,26-,27-,28-/m0/s1
InChIKey
HRGHQSRFWZYOBS-COCCXFIDSA-N
Compound name
N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-(methanesulfonamido)-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

691.3615 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.36878 241.4
[M+Na]+ 714.35072 259.5
[M-H]- 690.35422 258.4
[M+NH4]+ 709.39532 259.0
[M+K]+ 730.32466 253.8
[M+H-H2O]+ 674.35876 244.8
[M+HCOO]- 736.35970 230.7
[M+CH3COO]- 750.37535 288.6
[M+Na-2H]- 712.33617 285.4
[M]+ 691.36095 234.9
[M]- 691.36205 234.9
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.