CID 365537

Nsc633234

Structural Information

Molecular Formula
C25H21N3O11S3
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)NC(=O)C4=CC(=CC=C4)N
InChI
InChI=1S/C25H21N3O11S3/c1-13-5-6-15(10-20(13)28-24(29)14-3-2-4-16(26)9-14)25(30)27-19-7-8-21(41(34,35)36)18-11-17(40(31,32)33)12-22(23(18)19)42(37,38)39/h2-12H,26H2,1H3,(H,27,30)(H,28,29)(H,31,32,33)(H,34,35,36)(H,37,38,39)
InChIKey
FWPDBHFZCRXISJ-UHFFFAOYSA-N
Compound name
8-[[3-[(3-aminobenzoyl)amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

635.0338 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.04108 232.0
[M+Na]+ 658.02302 232.2
[M-H]- 634.02652 233.7
[M+NH4]+ 653.06762 229.0
[M+K]+ 673.99696 227.7
[M+H-H2O]+ 618.03106 223.4
[M+HCOO]- 680.03200 231.4
[M+CH3COO]- 694.04765 259.3
[M+Na-2H]- 656.00847 252.3
[M]+ 635.03325 265.1
[M]- 635.03435 265.1
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.