CID 469046

7-(tetradecanoylamino)naphthalene-1,3-disulfonic acid

Structural Information

Molecular Formula
C24H35NO7S2
SMILES
CCCCCCCCCCCCCC(=O)NC1=CC2=C(C=C(C=C2C=C1)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H35NO7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-24(26)25-20-15-14-19-16-21(33(27,28)29)18-23(22(19)17-20)34(30,31)32/h14-18H,2-13H2,1H3,(H,25,26)(H,27,28,29)(H,30,31,32)
InChIKey
OGAFJRUMZRTOSA-UHFFFAOYSA-N
Compound name
7-(tetradecanoylamino)naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.1855 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.19278 218.7
[M+Na]+ 536.17472 220.5
[M-H]- 512.17822 217.4
[M+NH4]+ 531.21932 224.3
[M+K]+ 552.14866 213.8
[M+H-H2O]+ 496.18276 211.0
[M+HCOO]- 558.18370 223.2
[M+CH3COO]- 572.19935 236.9
[M+Na-2H]- 534.16017 220.3
[M]+ 513.18495 226.6
[M]- 513.18605 226.6
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.