CID 465328

Schembl8376765

Structural Information

Molecular Formula
C34H36N2O2S2
SMILES
CC(C)(C)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C34H36N2O2S2/c1-33(2,3)23-15-19-25(20-16-23)35-31(37)27-11-7-9-13-29(27)39-40-30-14-10-8-12-28(30)32(38)36-26-21-17-24(18-22-26)34(4,5)6/h7-22H,1-6H3,(H,35,37)(H,36,38)
InChIKey
QCMZWVDOQIKYNH-UHFFFAOYSA-N
Compound name
N-(4-tert-butylphenyl)-2-[[2-[(4-tert-butylphenyl)carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

568.2218 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.22908 237.3
[M+Na]+ 591.21102 239.7
[M-H]- 567.21452 247.3
[M+NH4]+ 586.25562 240.7
[M+K]+ 607.18496 231.5
[M+H-H2O]+ 551.21906 226.2
[M+HCOO]- 613.22000 244.7
[M+CH3COO]- 627.23565 256.3
[M+Na-2H]- 589.19647 236.9
[M]+ 568.22125 239.6
[M]- 568.22235 239.6
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.