CID 365462

Nsc633094

Structural Information

Molecular Formula
C18H16N2O10S3
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C18H16N2O10S3/c1-9-2-3-10(6-13(9)19)18(21)20-14-4-5-15(32(25,26)27)12-7-11(31(22,23)24)8-16(17(12)14)33(28,29)30/h2-8H,19H2,1H3,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKey
SYKJXMUROJUIOL-UHFFFAOYSA-N
Compound name
8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

515.9967 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.00398 208.4
[M+Na]+ 538.98592 211.8
[M-H]- 514.98942 208.2
[M+NH4]+ 534.03052 211.1
[M+K]+ 554.95986 205.7
[M+H-H2O]+ 498.99396 201.2
[M+HCOO]- 560.99490 208.4
[M+CH3COO]- 575.01055 234.5
[M+Na-2H]- 536.97137 217.6
[M]+ 515.99615 210.6
[M]- 515.99725 210.6
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.