CID 6476825

Chembl297089

Structural Information

Molecular Formula
C31H34N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)N2C=CC=C(C2=O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C31H34N4O7/c1-2-41-28(37)18-16-24(15-17-27(32)36)33-29(38)26(20-22-10-5-3-6-11-22)35-19-9-14-25(30(35)39)34-31(40)42-21-23-12-7-4-8-13-23/h3-14,16,18-19,24,26H,2,15,17,20-21H2,1H3,(H2,32,36)(H,33,38)(H,34,40)/b18-16+/t24-,26-/m0/s1
InChIKey
VRDRRVVEIOUTHL-HXAJWNEWSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

574.24274 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.25002 237.1
[M+Na]+ 597.23196 234.9
[M-H]- 573.23546 242.9
[M+NH4]+ 592.27656 236.1
[M+K]+ 613.20590 232.7
[M+H-H2O]+ 557.24000 224.2
[M+HCOO]- 619.24094 254.3
[M+CH3COO]- 633.25659 260.9
[M+Na-2H]- 595.21741 232.7
[M]+ 574.24219 238.8
[M]- 574.24329 238.8
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

patents stripe