CID 173959

63701-23-5

Structural Information

Molecular Formula
C34H56O3S
SMILES
CC(C)CCCCCCCCCC1=CC2=CC=CC=C2C(=C1CCCCCCCCCC(C)C)S(=O)(=O)O
InChI
InChI=1S/C34H56O3S/c1-28(2)21-15-11-7-5-9-13-17-23-30-27-31-24-19-20-26-33(31)34(38(35,36)37)32(30)25-18-14-10-6-8-12-16-22-29(3)4/h19-20,24,26-29H,5-18,21-23,25H2,1-4H3,(H,35,36,37)
InChIKey
CWVNSTNPRJZLOU-UHFFFAOYSA-N
Compound name
2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

544.395 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.40228 243.6
[M+Na]+ 567.38422 243.2
[M-H]- 543.38772 243.0
[M+NH4]+ 562.42882 249.6
[M+K]+ 583.35816 235.5
[M+H-H2O]+ 527.39226 234.4
[M+HCOO]- 589.39320 249.9
[M+CH3COO]- 603.40885 253.6
[M+Na-2H]- 565.36967 236.2
[M]+ 544.39445 253.5
[M]- 544.39555 253.5
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.