CID 16727967

Schembl7979261

Structural Information

Molecular Formula
C37H46N4O6S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC=C4)O)(C)C
InChI
InChI=1S/C37H46N4O6S/c1-24(2)30(40-36(46)47-22-27-17-10-7-11-18-27)33(43)39-29(20-26-15-8-6-9-16-26)31(42)35(45)41-23-48-37(4,5)32(41)34(44)38-21-28-19-13-12-14-25(28)3/h6-19,24,29-32,42H,20-23H2,1-5H3,(H,38,44)(H,39,43)(H,40,46)/t29-,30-,31-,32+/m0/s1
InChIKey
IXMJUHAAEKPBGL-RTNMLALUSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

674.3138 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.32108 258.1
[M+Na]+ 697.30302 252.3
[M-H]- 673.30652 265.1
[M+NH4]+ 692.34762 256.8
[M+K]+ 713.27696 251.2
[M+H-H2O]+ 657.31106 248.4
[M+HCOO]- 719.31200 264.3
[M+CH3COO]- 733.32765 276.9
[M+Na-2H]- 695.28847 249.9
[M]+ 674.31325 259.2
[M]- 674.31435 259.2
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

patents stripe