CID 6478269

Chembl95473

Structural Information

Molecular Formula
C31H40N4O7S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCSC)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C31H40N4O7S/c1-3-41-28(37)17-15-24(14-16-27(32)36)33-30(39)26(20-22-10-6-4-7-11-22)34-29(38)25(18-19-43-2)35-31(40)42-21-23-12-8-5-9-13-23/h4-13,15,17,24-26H,3,14,16,18-21H2,1-2H3,(H2,32,36)(H,33,39)(H,34,38)(H,35,40)/b17-15+/t24-,25-,26-/m0/s1
InChIKey
FPEBBDFGIGGORA-JWBCENJPSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.2618 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.26908 249.0
[M+Na]+ 635.25102 242.2
[M-H]- 611.25452 250.9
[M+NH4]+ 630.29562 247.7
[M+K]+ 651.22496 240.6
[M+H-H2O]+ 595.25906 237.3
[M+HCOO]- 657.26000 259.9
[M+CH3COO]- 671.27565 268.4
[M+Na-2H]- 633.23647 241.3
[M]+ 612.26125 252.1
[M]- 612.26235 252.1
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.