CID 49773534

Schembl3842473

Structural Information

Molecular Formula
C32H29N5O3S
SMILES
CC1=CC2=C(C=C1)N=C(N2)CC3=CC=C(C=C3)NC(=O)C4CSC(N4C(=O)OCC5=CC=CC=C5)C6=CC=NC=C6
InChI
InChI=1S/C32H29N5O3S/c1-21-7-12-26-27(17-21)36-29(35-26)18-22-8-10-25(11-9-22)34-30(38)28-20-41-31(24-13-15-33-16-14-24)37(28)32(39)40-19-23-5-3-2-4-6-23/h2-17,28,31H,18-20H2,1H3,(H,34,38)(H,35,36)
InChIKey
YCYXDPCCAOADBS-UHFFFAOYSA-N
Compound name
benzyl 4-[[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

563.1991 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.20638 230.2
[M+Na]+ 586.18832 235.6
[M-H]- 562.19182 241.3
[M+NH4]+ 581.23292 232.3
[M+K]+ 602.16226 227.4
[M+H-H2O]+ 546.19636 219.1
[M+HCOO]- 608.19730 240.9
[M+CH3COO]- 622.21295 235.6
[M+Na-2H]- 584.17377 226.1
[M]+ 563.19855 232.0
[M]- 563.19965 232.0
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.