CID 3034359

24928-72-1

Structural Information

Molecular Formula
C22H40N2O4S2
SMILES
CCCCCCCC(=O)OCCNC(=S)C(=S)NCCOC(=O)CCCCCCC
InChI
InChI=1S/C22H40N2O4S2/c1-3-5-7-9-11-13-19(25)27-17-15-23-21(29)22(30)24-16-18-28-20(26)14-12-10-8-6-4-2/h3-18H2,1-2H3,(H,23,29)(H,24,30)
InChIKey
FQTFRQGCMXFYGR-UHFFFAOYSA-N
Compound name
2-[[2-(2-octanoyloxyethylamino)-2-sulfanylideneethanethioyl]amino]ethyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

460.24295 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.25023 214.6
[M+Na]+ 483.23217 212.3
[M-H]- 459.23567 211.0
[M+NH4]+ 478.27677 240.9
[M+K]+ 499.20611 206.5
[M+H-H2O]+ 443.24021 205.3
[M+HCOO]- 505.24115 240.1
[M+CH3COO]- 519.25680 236.3
[M+Na-2H]- 481.21762 206.7
[M]+ 460.24240 222.3
[M]- 460.24350 222.3
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

patents stripe