CID 6478632

Chembl19888

Structural Information

Molecular Formula
C31H45N3O6S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)C)CC(=O)[C@H](C(C)C)NC(=O)SC2CCCC2
InChI
InChI=1S/C31H45N3O6S/c1-5-40-28(37)17-15-24(14-16-27(32)36)33-30(38)23(18-22-12-10-21(4)11-13-22)19-26(35)29(20(2)3)34-31(39)41-25-8-6-7-9-25/h10-13,15,17,20,23-25,29H,5-9,14,16,18-19H2,1-4H3,(H2,32,36)(H,33,38)(H,34,39)/b17-15+/t23-,24+,29+/m1/s1
InChIKey
VVUURMRJFCKWKS-DAPRWIEBSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2R,5S)-5-(cyclopentylsulfanylcarbonylamino)-6-methyl-2-[(4-methylphenyl)methyl]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

587.3029 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.31018 248.9
[M+Na]+ 610.29212 242.1
[M-H]- 586.29562 251.1
[M+NH4]+ 605.33672 251.3
[M+K]+ 626.26606 240.6
[M+H-H2O]+ 570.30016 239.8
[M+HCOO]- 632.30110 255.7
[M+CH3COO]- 646.31675 264.2
[M+Na-2H]- 608.27757 234.7
[M]+ 587.30235 249.8
[M]- 587.30345 249.8
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.