CID 6478630

Chembl19334

Structural Information

Molecular Formula
C32H47N3O6S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)C)CC(=O)[C@H](CC(C)C)NC(=O)SC2CCCC2
InChI
InChI=1S/C32H47N3O6S/c1-5-41-30(38)17-15-25(14-16-29(33)37)34-31(39)24(19-23-12-10-22(4)11-13-23)20-28(36)27(18-21(2)3)35-32(40)42-26-8-6-7-9-26/h10-13,15,17,21,24-27H,5-9,14,16,18-20H2,1-4H3,(H2,33,37)(H,34,39)(H,35,40)/b17-15+/t24-,25+,27+/m1/s1
InChIKey
MJWWAAUGERVGAB-DPWVVCCPSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2R,5S)-5-(cyclopentylsulfanylcarbonylamino)-7-methyl-2-[(4-methylphenyl)methyl]-4-oxooctanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.31854 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.32582 252.9
[M+Na]+ 624.30776 245.7
[M-H]- 600.31126 254.9
[M+NH4]+ 619.35236 254.8
[M+K]+ 640.28170 244.0
[M+H-H2O]+ 584.31580 243.7
[M+HCOO]- 646.31674 259.4
[M+CH3COO]- 660.33239 266.9
[M+Na-2H]- 622.29321 238.3
[M]+ 601.31799 254.2
[M]- 601.31909 254.2
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.