CID 469043

4-hydroxy-5-(tetradecanoylamino)naphthalene-2,7-disulfonic acid

Structural Information

Molecular Formula
C24H35NO8S2
SMILES
CCCCCCCCCCCCCC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C=C2O)S(=O)(=O)O
InChI
InChI=1S/C24H35NO8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(27)25-21-16-19(34(28,29)30)14-18-15-20(35(31,32)33)17-22(26)24(18)21/h14-17,26H,2-13H2,1H3,(H,25,27)(H,28,29,30)(H,31,32,33)
InChIKey
ZZYGJZXNDYHJGI-UHFFFAOYSA-N
Compound name
4-hydroxy-5-(tetradecanoylamino)naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.1804 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.18768 220.0
[M+Na]+ 552.16962 221.3
[M-H]- 528.17312 217.3
[M+NH4]+ 547.21422 224.2
[M+K]+ 568.14356 214.9
[M+H-H2O]+ 512.17766 212.4
[M+HCOO]- 574.17860 223.0
[M+CH3COO]- 588.19425 238.5
[M+Na-2H]- 550.15507 221.3
[M]+ 529.17985 227.8
[M]- 529.18095 227.8
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.