CID 11970372

Einecs 300-085-7

Structural Information

Molecular Formula
C20H38O7S
SMILES
CCCCCCCCCCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C20H38O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-19(21)17-18(20(22)23)28(24,25)26/h18H,2-17H2,1H3,(H,22,23)(H,24,25,26)
InChIKey
LUQRXHZJLBLBTJ-UHFFFAOYSA-N
Compound name
4-hexadecoxy-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

422.23383 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.24111 203.9
[M+Na]+ 445.22305 210.8
[M-H]- 421.22655 199.9
[M+NH4]+ 440.26765 209.6
[M+K]+ 461.19699 200.4
[M+H-H2O]+ 405.23109 196.8
[M+HCOO]- 467.23203 214.2
[M+CH3COO]- 481.24768 220.2
[M+Na-2H]- 443.20850 198.6
[M]+ 422.23328 208.8
[M]- 422.23438 208.8
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