CID 457472

2,2'-dithiobis(n-(3,5-diethylphenyl)benzamide)

Structural Information

Molecular Formula
C34H36N2O2S2
SMILES
CCC1=CC(=CC(=C1)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC4=CC(=CC(=C4)CC)CC)CC
InChI
InChI=1S/C34H36N2O2S2/c1-5-23-17-24(6-2)20-27(19-23)35-33(37)29-13-9-11-15-31(29)39-40-32-16-12-10-14-30(32)34(38)36-28-21-25(7-3)18-26(8-4)22-28/h9-22H,5-8H2,1-4H3,(H,35,37)(H,36,38)
InChIKey
ISDQUYUDYDGQMH-UHFFFAOYSA-N
Compound name
N-(3,5-diethylphenyl)-2-[[2-[(3,5-diethylphenyl)carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.2218 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.22908 237.9
[M+Na]+ 591.21102 241.2
[M-H]- 567.21452 248.1
[M+NH4]+ 586.25562 241.5
[M+K]+ 607.18496 231.5
[M+H-H2O]+ 551.21906 226.1
[M+HCOO]- 613.22000 247.9
[M+CH3COO]- 627.23565 259.1
[M+Na-2H]- 589.19647 233.6
[M]+ 568.22125 242.0
[M]- 568.22235 242.0
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.