CID 6478280

Chembl329557

Structural Information

Molecular Formula
C31H40N4O8
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C31H40N4O8/c1-4-42-26(37)18-16-23(15-17-25(32)36)33-28(38)24(19-21-11-7-5-8-12-21)34-29(39)27(31(2,3)41)35-30(40)43-20-22-13-9-6-10-14-22/h5-14,16,18,23-24,27,41H,4,15,17,19-20H2,1-3H3,(H2,32,36)(H,33,38)(H,34,39)(H,35,40)/b18-16+/t23-,24-,27+/m0/s1
InChIKey
DHORFDTWRSAAFY-FIJNZOLISA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-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

596.2846 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.29188 241.3
[M+Na]+ 619.27382 235.0
[M-H]- 595.27732 243.0
[M+NH4]+ 614.31842 223.6
[M+K]+ 635.24776 236.2
[M+H-H2O]+ 579.28186 230.6
[M+HCOO]- 641.28280 212.2
[M+CH3COO]- 655.29845 266.2
[M+Na-2H]- 617.25927 235.2
[M]+ 596.28405 241.6
[M]- 596.28515 241.6
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.