CID 457497

78010-26-1

Structural Information

Molecular Formula
C22H28N2O6S2
SMILES
COC(CNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NCC(OC)OC)OC
InChI
InChI=1S/C22H28N2O6S2/c1-27-19(28-2)13-23-21(25)15-9-5-7-11-17(15)31-32-18-12-8-6-10-16(18)22(26)24-14-20(29-3)30-4/h5-12,19-20H,13-14H2,1-4H3,(H,23,25)(H,24,26)
InChIKey
SPFCWIAACJIFIK-UHFFFAOYSA-N
Compound name
N-(2,2-dimethoxyethyl)-2-[[2-(2,2-dimethoxyethylcarbamoyl)phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

480.1389 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.14618 210.8
[M+Na]+ 503.12812 211.3
[M-H]- 479.13162 215.0
[M+NH4]+ 498.17272 217.3
[M+K]+ 519.10206 207.8
[M+H-H2O]+ 463.13616 200.8
[M+HCOO]- 525.13710 220.8
[M+CH3COO]- 539.15275 238.2
[M+Na-2H]- 501.11357 208.4
[M]+ 480.13835 218.9
[M]- 480.13945 218.9
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

patents stripe