CID 6478293

Chembl95030

Structural Information

Molecular Formula
C32H42N4O6S
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)SCC2=CC=CC=C2
InChI
InChI=1S/C32H42N4O6S/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/h5-14,16,18,22,25-27H,4,15,17,19-21H2,1-3H3,(H2,33,37)(H,34,39)(H,35,40)(H,36,41)/b18-16+/t25-,26-,27-/m0/s1
InChIKey
DWMGMVROIGEOMH-MQYZGGMBSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(benzylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.28253 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.28981 251.4
[M+Na]+ 633.27175 244.3
[M-H]- 609.27525 253.3
[M+NH4]+ 628.31635 250.3
[M+K]+ 649.24569 242.4
[M+H-H2O]+ 593.27979 240.1
[M+HCOO]- 655.28073 260.8
[M+CH3COO]- 669.29638 269.9
[M+Na-2H]- 631.25720 241.8
[M]+ 610.28198 253.0
[M]- 610.28308 253.0
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.