CID 6478636

Chembl279272

Structural Information

Molecular Formula
C31H45N3O6S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)CC(=O)[C@H](C(C)(C)C)NC(=O)SC2CCCC2
InChI
InChI=1S/C31H45N3O6S/c1-5-40-27(37)18-16-23(15-17-26(32)36)33-29(38)22(19-21-11-7-6-8-12-21)20-25(35)28(31(2,3)4)34-30(39)41-24-13-9-10-14-24/h6-8,11-12,16,18,22-24,28H,5,9-10,13-15,17,19-20H2,1-4H3,(H2,32,36)(H,33,38)(H,34,39)/b18-16+/t22-,23+,28-/m1/s1
InChIKey
SFBZPAAKHLJDKZ-CHAHKKNJSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(cyclopentylsulfanylcarbonylamino)-6,6-dimethyl-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 246.9
[M+Na]+ 610.29212 240.0
[M-H]- 586.29562 249.0
[M+NH4]+ 605.33672 249.4
[M+K]+ 626.26606 238.5
[M+H-H2O]+ 570.30016 238.2
[M+HCOO]- 632.30110 253.4
[M+CH3COO]- 646.31675 261.6
[M+Na-2H]- 608.27757 236.0
[M]+ 587.30235 247.6
[M]- 587.30345 247.6
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.