CID 16727970

(r)-n-(2-methylbenzyl)-3-{(2s,3s)-3-[n-(2-benzofurancarbonyl)-l-asparaginyl]amino-2-hydroxy-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C37H41N5O7S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=CC5=CC=CC=C5O4)O)(C)C
InChI
InChI=1S/C37H41N5O7S/c1-22-11-7-8-15-25(22)20-39-35(47)32-37(2,3)50-21-42(32)36(48)31(44)26(17-23-12-5-4-6-13-23)40-33(45)27(19-30(38)43)41-34(46)29-18-24-14-9-10-16-28(24)49-29/h4-16,18,26-27,31-32,44H,17,19-21H2,1-3H3,(H2,38,43)(H,39,47)(H,40,45)(H,41,46)/t26-,27-,31-,32+/m0/s1
InChIKey
VCULJOVOHRCPIT-TVNKHIRZSA-N
Compound name
(2S)-2-(1-benzofuran-2-carbonylamino)-N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

699.27264 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.27992 260.1
[M+Na]+ 722.26186 255.9
[M-H]- 698.26536 269.8
[M+NH4]+ 717.30646 258.8
[M+K]+ 738.23580 256.9
[M+H-H2O]+ 682.26990 252.4
[M+HCOO]- 744.27084 268.1
[M+CH3COO]- 758.28649 283.5
[M+Na-2H]- 720.24731 277.9
[M]+ 699.27209 298.9
[M]- 699.27319 298.9
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

patents stripe