CID 451505

152171-77-2

Structural Information

Molecular Formula
C28H43NO7S2
SMILES
CCCCCCCCCCCCCCCCCC(=O)NC1=CC2=C(C=C(C=C2C=C1)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H43NO7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(30)29-24-19-18-23-20-25(37(31,32)33)22-27(26(23)21-24)38(34,35)36/h18-22H,2-17H2,1H3,(H,29,30)(H,31,32,33)(H,34,35,36)
InChIKey
FUOIWJZFJQJFPK-UHFFFAOYSA-N
Compound name
7-(octadecanoylamino)naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.2481 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.25538 234.2
[M+Na]+ 592.23732 234.1
[M-H]- 568.24082 232.0
[M+NH4]+ 587.28192 237.4
[M+K]+ 608.21126 226.7
[M+H-H2O]+ 552.24536 225.7
[M+HCOO]- 614.24630 237.4
[M+CH3COO]- 628.26195 248.1
[M+Na-2H]- 590.22277 234.2
[M]+ 569.24755 243.3
[M]- 569.24865 243.3
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.