CID 6478276

Chembl98400

Structural Information

Molecular Formula
C36H42N4O7S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CSCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H42N4O7S/c1-2-46-33(42)21-19-29(18-20-32(37)41)38-34(43)30(22-26-12-6-3-7-13-26)39-35(44)31(25-48-24-28-16-10-5-11-17-28)40-36(45)47-23-27-14-8-4-9-15-27/h3-17,19,21,29-31H,2,18,20,22-25H2,1H3,(H2,37,41)(H,38,43)(H,39,44)(H,40,45)/b21-19+/t29-,30-,31-/m0/s1
InChIKey
BZVSPSRKSYRAPN-FIHJBQEISA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-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

674.2774 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.28468 261.1
[M+Na]+ 697.26662 252.9
[M-H]- 673.27012 265.4
[M+NH4]+ 692.31122 256.5
[M+K]+ 713.24056 250.8
[M+H-H2O]+ 657.27466 248.3
[M+HCOO]- 719.27560 271.6
[M+CH3COO]- 733.29125 278.4
[M+Na-2H]- 695.25207 254.6
[M]+ 674.27685 263.2
[M]- 674.27795 263.2
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.