CID 4187644

141647-62-3

Structural Information

Molecular Formula
C20H26N4O2S4
SMILES
C1=CC=NC(=C1)SSCCC(=O)NCCCCNC(=O)CCSSC2=CC=CC=N2
InChI
InChI=1S/C20H26N4O2S4/c25-17(9-15-27-29-19-7-1-3-13-23-19)21-11-5-6-12-22-18(26)10-16-28-30-20-8-2-4-14-24-20/h1-4,7-8,13-14H,5-6,9-12,15-16H2,(H,21,25)(H,22,26)
InChIKey
JMUAKWNHKQBPGJ-UHFFFAOYSA-N
Compound name
3-(pyridin-2-yldisulfanyl)-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3349
Patents

482.09387 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.10115 198.4
[M+Na]+ 505.08309 200.6
[M-H]- 481.08659 197.3
[M+NH4]+ 500.12769 202.5
[M+K]+ 521.05703 188.2
[M+H-H2O]+ 465.09113 189.2
[M+HCOO]- 527.09207 196.7
[M+CH3COO]- 541.10772 233.4
[M+Na-2H]- 503.06854 200.1
[M]+ 482.09332 198.2
[M]- 482.09442 198.2
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