CID 457491

96835-54-0

Structural Information

Molecular Formula
C22H28N2O4S2
SMILES
CCC(CO)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NC(CC)CO
InChI
InChI=1S/C22H28N2O4S2/c1-3-15(13-25)23-21(27)17-9-5-7-11-19(17)29-30-20-12-8-6-10-18(20)22(28)24-16(4-2)14-26/h5-12,15-16,25-26H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,28)
InChIKey
YYWTYTCHSRLVJN-UHFFFAOYSA-N
Compound name
N-(1-hydroxybutan-2-yl)-2-[[2-(1-hydroxybutan-2-ylcarbamoyl)phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.14905 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.15633 203.0
[M+Na]+ 471.13827 203.4
[M-H]- 447.14177 204.5
[M+NH4]+ 466.18287 209.7
[M+K]+ 487.11221 196.9
[M+H-H2O]+ 431.14631 194.2
[M+HCOO]- 493.14725 209.6
[M+CH3COO]- 507.16290 229.9
[M+Na-2H]- 469.12372 199.3
[M]+ 448.14850 205.0
[M]- 448.14960 205.0
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.