CID 6478272

Chembl328871

Structural Information

Molecular Formula
C34H44N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C2CCCCC2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H44N4O7/c1-2-44-30(40)21-19-27(18-20-29(35)39)36-32(41)28(22-24-12-6-3-7-13-24)37-33(42)31(26-16-10-5-11-17-26)38-34(43)45-23-25-14-8-4-9-15-25/h3-4,6-9,12-15,19,21,26-28,31H,2,5,10-11,16-18,20,22-23H2,1H3,(H2,35,39)(H,36,41)(H,37,42)(H,38,43)/b21-19+/t27-,28-,31-/m0/s1
InChIKey
HOJHDGADJVNTCX-RDEZUNOBSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.321 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.32828 246.8
[M+Na]+ 643.31022 237.5
[M-H]- 619.31372 251.1
[M+NH4]+ 638.35482 244.0
[M+K]+ 659.28416 237.5
[M+H-H2O]+ 603.31826 234.7
[M+HCOO]- 665.31920 259.2
[M+CH3COO]- 679.33485 271.7
[M+Na-2H]- 641.29567 238.3
[M]+ 620.32045 242.4
[M]- 620.32155 242.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.