CID 487562

2-hexadecylsulfanylbutanedioic acid

Structural Information

Molecular Formula
C20H38O4S
SMILES
CCCCCCCCCCCCCCCCSC(CC(=O)O)C(=O)O
InChI
InChI=1S/C20H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-18(20(23)24)17-19(21)22/h18H,2-17H2,1H3,(H,21,22)(H,23,24)
InChIKey
XZQPFMWUDDKDIO-UHFFFAOYSA-N
Compound name
2-hexadecylsulfanylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

374.24908 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.25636 198.0
[M+Na]+ 397.23830 197.6
[M-H]- 373.24180 192.7
[M+NH4]+ 392.28290 208.7
[M+K]+ 413.21224 193.1
[M+H-H2O]+ 357.24634 190.7
[M+HCOO]- 419.24728 206.9
[M+CH3COO]- 433.26293 215.9
[M+Na-2H]- 395.22375 190.6
[M]+ 374.24853 205.1
[M]- 374.24963 205.1
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