CID 6478273

Chembl327369

Structural Information

Molecular Formula
C35H46N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H46N4O7/c1-2-45-32(41)21-19-28(18-20-31(36)40)37-33(42)29(22-25-12-6-3-7-13-25)38-34(43)30(23-26-14-8-4-9-15-26)39-35(44)46-24-27-16-10-5-11-17-27/h3,5-7,10-13,16-17,19,21,26,28-30H,2,4,8-9,14-15,18,20,22-24H2,1H3,(H2,36,40)(H,37,42)(H,38,43)(H,39,44)/b21-19+/t28-,29-,30-/m0/s1
InChIKey
NVLDMRZXXXMGAH-AAJYTJHQSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

634.3367 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.34398 250.7
[M+Na]+ 657.32592 241.0
[M-H]- 633.32942 254.8
[M+NH4]+ 652.37052 247.4
[M+K]+ 673.29986 240.8
[M+H-H2O]+ 617.33396 238.5
[M+HCOO]- 679.33490 262.8
[M+CH3COO]- 693.35055 274.4
[M+Na-2H]- 655.31137 241.9
[M]+ 634.33615 246.6
[M]- 634.33725 246.6
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.