CID 172779

Einecs 275-325-6

Structural Information

Molecular Formula
C28H58O4S
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O
InChI
InChI=1S/C28H58O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-33(29,30)31/h2-28H2,1H3,(H,29,30,31)
InChIKey
RLCFWHWTFGYKGQ-UHFFFAOYSA-N
Compound name
octacosyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

490.40558 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.41286 230.7
[M+Na]+ 513.39480 237.3
[M-H]- 489.39830 217.2
[M+NH4]+ 508.43940 231.9
[M+K]+ 529.36874 221.9
[M+H-H2O]+ 473.40284 222.0
[M+HCOO]- 535.40378 245.9
[M+CH3COO]- 549.41943 239.8
[M+Na-2H]- 511.38025 224.5
[M]+ 490.40503 237.3
[M]- 490.40613 237.3
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