CID 138059642

Dowfax 2a1

Structural Information

Molecular Formula
C24H34O9S2
SMILES
CC(C)CCCCCCCCCC1=CC(=C(C=C1)OC2=CC=CC=C2OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C24H34O9S2/c1-19(2)12-8-6-4-3-5-7-9-13-20-16-17-22(24(18-20)33-35(28,29)30)31-21-14-10-11-15-23(21)32-34(25,26)27/h10-11,14-19H,3-9,12-13H2,1-2H3,(H,25,26,27)(H,28,29,30)
InChIKey
LNHPIJPBSOYFTI-UHFFFAOYSA-N
Compound name
[2-[4-(10-methylundecyl)-2-sulfooxyphenoxy]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2816
Patents

530.1644 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.17168 221.7
[M+Na]+ 553.15362 223.5
[M-H]- 529.15712 223.3
[M+NH4]+ 548.19822 225.5
[M+K]+ 569.12756 218.8
[M+H-H2O]+ 513.16166 212.7
[M+HCOO]- 575.16260 227.4
[M+CH3COO]- 589.17825 235.4
[M+Na-2H]- 551.13907 222.0
[M]+ 530.16385 232.2
[M]- 530.16495 232.2
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

No patent data available for this compound.