CID 457462

63956-36-5

Structural Information

Molecular Formula
C34H36N2O2S2
SMILES
CC(CCC1=CC=CC=C1)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC(C)CCC4=CC=CC=C4
InChI
InChI=1S/C34H36N2O2S2/c1-25(21-23-27-13-5-3-6-14-27)35-33(37)29-17-9-11-19-31(29)39-40-32-20-12-10-18-30(32)34(38)36-26(2)22-24-28-15-7-4-8-16-28/h3-20,25-26H,21-24H2,1-2H3,(H,35,37)(H,36,38)
InChIKey
XADJRNJADYWMBT-UHFFFAOYSA-N
Compound name
N-(4-phenylbutan-2-yl)-2-[[2-(4-phenylbutan-2-ylcarbamoyl)phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

568.2218 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.22908 235.4
[M+Na]+ 591.21102 235.0
[M-H]- 567.21452 244.3
[M+NH4]+ 586.25562 237.8
[M+K]+ 607.18496 226.3
[M+H-H2O]+ 551.21906 223.8
[M+HCOO]- 613.22000 243.7
[M+CH3COO]- 627.23565 255.7
[M+Na-2H]- 589.19647 232.3
[M]+ 568.22125 236.9
[M]- 568.22235 236.9
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

No patent data available for this compound.