CID 73555986

63568-32-1

Structural Information

Molecular Formula
C28H44O6S2
SMILES
CC(C)CCCCCCC1=CC2=CC(=C(C=C2C=C1S(=O)(=O)O)CCCCCCC(C)C)S(=O)(=O)O
InChI
InChI=1S/C28H44O6S2/c1-21(2)13-9-5-7-11-15-23-17-25-20-28(36(32,33)34)24(16-12-8-6-10-14-22(3)4)18-26(25)19-27(23)35(29,30)31/h17-22H,5-16H2,1-4H3,(H,29,30,31)(H,32,33,34)
InChIKey
AZDYCVUKBOHPNJ-UHFFFAOYSA-N
Compound name
3,7-bis(7-methyloctyl)naphthalene-2,6-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

540.25793 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.265206 228.1
[M+Na]+ 563.247148 229.5
[M-H]- 539.250654 226.7
[M+NH4]+ 558.291753 233.4
[M+K]+ 579.221088 222.9
[M+H-H2O]+ 523.255190 220.7
[M+HCOO]- 585.256131 229.0
[M+CH3COO]- 599.271781 244.2
[M+Na-2H]- 561.232596 225.3
[M]+ 540.25738142 237.5
[M]- 540.25847858 237.5
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.