CID 457525

Chembl53611

Structural Information

Molecular Formula
C20H24N2O4S2
SMILES
CC(CNC(=O)C1=CC=C(C=C1)SSC2=CC=C(C=C2)C(=O)NCC(C)O)O
InChI
InChI=1S/C20H24N2O4S2/c1-13(23)11-21-19(25)15-3-7-17(8-4-15)27-28-18-9-5-16(6-10-18)20(26)22-12-14(2)24/h3-10,13-14,23-24H,11-12H2,1-2H3,(H,21,25)(H,22,26)
InChIKey
WKYJNXRFNDGVSK-UHFFFAOYSA-N
Compound name
N-(2-hydroxypropyl)-4-[[4-(2-hydroxypropylcarbamoyl)phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.11774 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.12502 195.1
[M+Na]+ 443.10696 196.4
[M-H]- 419.11046 197.0
[M+NH4]+ 438.15156 203.0
[M+K]+ 459.08090 190.3
[M+H-H2O]+ 403.11500 186.6
[M+HCOO]- 465.11594 202.3
[M+CH3COO]- 479.13159 224.2
[M+Na-2H]- 441.09241 192.2
[M]+ 420.11719 196.4
[M]- 420.11829 196.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.