CID 6478250

Chembl97486

Structural Information

Molecular Formula
C32H48N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H48N4O7/c1-4-42-29(38)18-16-25(15-17-28(33)37)34-30(39)27(20-23-11-7-5-8-12-23)35-31(40)26(19-22(2)3)36-32(41)43-21-24-13-9-6-10-14-24/h6,9-10,13-14,16,18,22-23,25-27H,4-5,7-8,11-12,15,17,19-21H2,1-3H3,(H2,33,37)(H,34,39)(H,35,40)(H,36,41)/b18-16+/t25-,26-,27-/m0/s1
InChIKey
JTCAOINPACRZFR-MQYZGGMBSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

600.3523 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.35958 247.0
[M+Na]+ 623.34152 237.9
[M-H]- 599.34502 248.3
[M+NH4]+ 618.38612 242.7
[M+K]+ 639.31546 238.8
[M+H-H2O]+ 583.34956 236.2
[M+HCOO]- 645.35050 228.3
[M+CH3COO]- 659.36615 270.6
[M+Na-2H]- 621.32697 235.4
[M]+ 600.35175 244.0
[M]- 600.35285 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.