CID 6478158

Chembl96330

Structural Information

Molecular Formula
C31H40N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)OC)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C31H40N4O7/c1-21(2)18-25(35-31(40)42-20-23-12-8-5-9-13-23)30(39)34-26(19-22-10-6-4-7-11-22)29(38)33-24(14-16-27(32)36)15-17-28(37)41-3/h4-13,15,17,21,24-26H,14,16,18-20H2,1-3H3,(H2,32,36)(H,33,38)(H,34,39)(H,35,40)/b17-15+/t24-,25-,26-/m0/s1
InChIKey
APVUQCOARNFBEK-JWBCENJPSA-N
Compound name
methyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

580.2897 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.29698 243.4
[M+Na]+ 603.27892 237.3
[M-H]- 579.28242 246.3
[M+NH4]+ 598.32352 231.7
[M+K]+ 619.25286 237.9
[M+H-H2O]+ 563.28696 232.1
[M+HCOO]- 625.28790 259.0
[M+CH3COO]- 639.30355 266.4
[M+Na-2H]- 601.26437 234.5
[M]+ 580.28915 244.0
[M]- 580.29025 244.0
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.