CID 501815

Benzofuran-co-msa-(2s,3s)-ahpba-thz-nh-tbu

Structural Information

Molecular Formula
C31H38N4O8S2
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)C3=CC4=CC=CC=C4O3)O
InChI
InChI=1S/C31H38N4O8S2/c1-31(2,3)34-28(38)23-16-44-18-35(23)30(40)26(36)21(14-19-10-6-5-7-11-19)32-27(37)22(17-45(4,41)42)33-29(39)25-15-20-12-8-9-13-24(20)43-25/h5-13,15,21-23,26,36H,14,16-18H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)/t21-,22-,23-,26-/m0/s1
InChIKey
BCQXPEAOLJFSOV-HZLPDVBGSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2R)-2-(1-benzofuran-2-carbonylamino)-3-methylsulfonylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.21313 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.22041 248.6
[M+Na]+ 681.20235 244.8
[M-H]- 657.20585 255.0
[M+NH4]+ 676.24695 248.3
[M+K]+ 697.17629 245.7
[M+H-H2O]+ 641.21039 243.2
[M+HCOO]- 703.21133 250.6
[M+CH3COO]- 717.22698 267.2
[M+Na-2H]- 679.18780 248.5
[M]+ 658.21258 253.2
[M]- 658.21368 253.2
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.