CID 6478288

Chembl94804

Structural Information

Molecular Formula
C31H46N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OC2CCCCC2
InChI
InChI=1S/C31H46N4O7/c1-4-41-28(37)18-16-23(15-17-27(32)36)33-29(38)26(20-22-11-7-5-8-12-22)34-30(39)25(19-21(2)3)35-31(40)42-24-13-9-6-10-14-24/h5,7-8,11-12,16,18,21,23-26H,4,6,9-10,13-15,17,19-20H2,1-3H3,(H2,32,36)(H,33,38)(H,34,39)(H,35,40)/b18-16+/t23-,25-,26-/m0/s1
InChIKey
ASAIVQYSUSOFIK-JPVYQZHBSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.3367 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.34398 242.9
[M+Na]+ 609.32592 234.3
[M-H]- 585.32942 244.5
[M+NH4]+ 604.37052 239.5
[M+K]+ 625.29986 235.3
[M+H-H2O]+ 569.33396 232.3
[M+HCOO]- 631.33490 225.5
[M+CH3COO]- 645.35055 267.8
[M+Na-2H]- 607.31137 231.7
[M]+ 586.33615 239.6
[M]- 586.33725 239.6
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.