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]+ 541.26521 228.1
[M+Na]+ 563.24715 229.5
[M-H]- 539.25065 226.7
[M+NH4]+ 558.29175 233.4
[M+K]+ 579.22109 222.9
[M+H-H2O]+ 523.25519 220.7
[M+HCOO]- 585.25613 229.0
[M+CH3COO]- 599.27178 244.2
[M+Na-2H]- 561.23260 225.3
[M]+ 540.25738 237.5
[M]- 540.25848 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.