CID 6478241

Chembl93865

Structural Information

Molecular Formula
C31H40N4O8
SMILES
CCOC(=O)/C=C/[C@H](COC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C31H40N4O8/c1-4-41-27(36)16-15-24(20-42-30(32)39)33-28(37)26(18-22-11-7-5-8-12-22)34-29(38)25(17-21(2)3)35-31(40)43-19-23-13-9-6-10-14-23/h5-16,21,24-26H,4,17-20H2,1-3H3,(H2,32,39)(H,33,37)(H,34,38)(H,35,40)/b16-15+/t24-,25+,26+/m1/s1
InChIKey
NRMBHAVIUWKFDR-SKAGEUDOSA-N
Compound name
ethyl (E,4R)-5-carbamoyloxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.2846 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.29188 245.2
[M+Na]+ 619.27382 238.8
[M-H]- 595.27732 248.1
[M+NH4]+ 614.31842 235.1
[M+K]+ 635.24776 240.4
[M+H-H2O]+ 579.28186 233.6
[M+HCOO]- 641.28280 219.9
[M+CH3COO]- 655.29845 267.9
[M+Na-2H]- 617.25927 236.6
[M]+ 596.28405 247.0
[M]- 596.28515 247.0
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.