CID 6478242

Chembl93924

Structural Information

Molecular Formula
C30H39N3O7
SMILES
CCOC(=O)/C=C/[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H39N3O7/c1-4-39-27(35)16-15-24(19-34)31-28(36)26(18-22-11-7-5-8-12-22)32-29(37)25(17-21(2)3)33-30(38)40-20-23-13-9-6-10-14-23/h5-16,21,24-26,34H,4,17-20H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)/b16-15+/t24-,25+,26+/m1/s1
InChIKey
VCWCHBSHFBGVRP-SKAGEUDOSA-N
Compound name
ethyl (E,4R)-5-hydroxy-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

553.2788 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.28608 237.0
[M+Na]+ 576.26802 231.7
[M-H]- 552.27152 239.2
[M+NH4]+ 571.31262 237.9
[M+K]+ 592.24196 231.4
[M+H-H2O]+ 536.27606 226.0
[M+HCOO]- 598.27700 251.8
[M+CH3COO]- 612.29265 256.3
[M+Na-2H]- 574.25347 229.4
[M]+ 553.27825 238.4
[M]- 553.27935 238.4
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.