CID 16727976

Schembl7989772

Structural Information

Molecular Formula
C37H43N5O5S2
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)C4=NC5=CC=CC=C5S4)O)(C)C
InChI
InChI=1S/C37H43N5O5S2/c1-22(2)29(41-34(46)35-40-26-17-11-12-18-28(26)49-35)32(44)39-27(19-24-14-7-6-8-15-24)30(43)36(47)42-21-48-37(4,5)31(42)33(45)38-20-25-16-10-9-13-23(25)3/h6-18,22,27,29-31,43H,19-21H2,1-5H3,(H,38,45)(H,39,44)(H,41,46)/t27-,29-,30-,31+/m0/s1
InChIKey
AZPVLMGXESSWTC-MUFAAYGBSA-N
Compound name
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]-1,3-benzothiazole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

701.27057 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.27785 255.5
[M+Na]+ 724.25979 252.6
[M-H]- 700.26329 263.1
[M+NH4]+ 719.30439 255.7
[M+K]+ 740.23373 250.2
[M+H-H2O]+ 684.26783 249.0
[M+HCOO]- 746.26877 257.5
[M+CH3COO]- 760.28442 278.5
[M+Na-2H]- 722.24524 250.7
[M]+ 701.27002 259.4
[M]- 701.27112 259.4
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