CID 487563

2-octadecylsulfanylbutanedioic acid

Structural Information

Molecular Formula
C22H42O4S
SMILES
CCCCCCCCCCCCCCCCCCSC(CC(=O)O)C(=O)O
InChI
InChI=1S/C22H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-20(22(25)26)19-21(23)24/h20H,2-19H2,1H3,(H,23,24)(H,25,26)
InChIKey
SBPJFOAXWHLHNT-UHFFFAOYSA-N
Compound name
2-octadecylsulfanylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

402.2804 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.28768 206.4
[M+Na]+ 425.26962 205.2
[M-H]- 401.27312 200.7
[M+NH4]+ 420.31422 216.0
[M+K]+ 441.24356 200.2
[M+H-H2O]+ 385.27766 198.7
[M+HCOO]- 447.27860 214.7
[M+CH3COO]- 461.29425 221.7
[M+Na-2H]- 423.25507 198.1
[M]+ 402.27985 214.2
[M]- 402.28095 214.2
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