CID 6478238

Chembl318713

Structural Information

Molecular Formula
C32H43N3O8S
SMILES
CCOC(=O)/C=C/[C@H](CCS(=O)(=O)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H43N3O8S/c1-5-42-29(36)17-16-26(18-19-44(4,40)41)33-30(37)28(21-24-12-8-6-9-13-24)34-31(38)27(20-23(2)3)35-32(39)43-22-25-14-10-7-11-15-25/h6-17,23,26-28H,5,18-22H2,1-4H3,(H,33,37)(H,34,38)(H,35,39)/b17-16+/t26-,27+,28+/m1/s1
InChIKey
AROMBFWTORNMAU-VEBVSIDSSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfonylhex-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

629.2771 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.28438 250.8
[M+Na]+ 652.26632 244.7
[M-H]- 628.26982 253.4
[M+NH4]+ 647.31092 245.8
[M+K]+ 668.24026 243.9
[M+H-H2O]+ 612.27436 240.0
[M+HCOO]- 674.27530 233.9
[M+CH3COO]- 688.29095 268.0
[M+Na-2H]- 650.25177 244.8
[M]+ 629.27655 256.3
[M]- 629.27765 256.3
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.