CID 49768159

(4r)-3-[(2s,3s)-2-hydroxy-3-[(7-methoxybenzofuran-2-carbonyl)amino]-4-phenyl-butanoyl]-5,5-dimethyl-n-(o-tolylmethyl)thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C34H37N3O6S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=CC5=C(O4)C(=CC=C5)OC)O)(C)C
InChI
InChI=1S/C34H37N3O6S/c1-21-11-8-9-14-24(21)19-35-32(40)30-34(2,3)44-20-37(30)33(41)28(38)25(17-22-12-6-5-7-13-22)36-31(39)27-18-23-15-10-16-26(42-4)29(23)43-27/h5-16,18,25,28,30,38H,17,19-20H2,1-4H3,(H,35,40)(H,36,39)/t25-,28-,30+/m0/s1
InChIKey
HMSSOUFAWJFNFC-QPLJZLFBSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.2403 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.24758 246.6
[M+Na]+ 638.22952 247.9
[M-H]- 614.23302 258.0
[M+NH4]+ 633.27412 250.6
[M+K]+ 654.20346 246.2
[M+H-H2O]+ 598.23756 238.7
[M+HCOO]- 660.23850 256.8
[M+CH3COO]- 674.25415 263.1
[M+Na-2H]- 636.21497 240.9
[M]+ 615.23975 252.6
[M]- 615.24085 252.6
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.