CID 6478281

Chembl95059

Structural Information

Molecular Formula
C32H42N4O8
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)CO)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H42N4O8/c1-4-43-27(39)18-16-24(15-17-26(33)38)34-29(40)25(19-22-11-7-5-8-12-22)35-30(41)28(32(2,3)21-37)36-31(42)44-20-23-13-9-6-10-14-23/h5-14,16,18,24-25,28,37H,4,15,17,19-21H2,1-3H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,42)/b18-16+/t24-,25-,28+/m0/s1
InChIKey
WNFHWTXJACILFK-WJHOUNMFSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-hydroxy-3,3-dimethyl-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

610.3003 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.30758 245.4
[M+Na]+ 633.28952 238.7
[M-H]- 609.29302 246.9
[M+NH4]+ 628.33412 226.8
[M+K]+ 649.26346 239.7
[M+H-H2O]+ 593.29756 234.6
[M+HCOO]- 655.29850 215.0
[M+CH3COO]- 669.31415 268.9
[M+Na-2H]- 631.27497 238.8
[M]+ 610.29975 246.0
[M]- 610.30085 246.0
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.