CID 87400

18013-23-5

Structural Information

Molecular Formula
C29H25N3O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(C)CC2=CC=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O
InChI
InChI=1S/C29H25N3O7S2/c1-17-7-13-20(14-8-17)40(35,36)32(2)16-18-9-11-19(12-10-18)31-23-15-24(41(37,38)39)27(30)26-25(23)28(33)21-5-3-4-6-22(21)29(26)34/h3-15,31H,16,30H2,1-2H3,(H,37,38,39)
InChIKey
BUXGNIRDPOLYKO-UHFFFAOYSA-N
Compound name
1-amino-4-[4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

591.1134 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.12068 232.8
[M+Na]+ 614.10262 237.5
[M-H]- 590.10612 241.2
[M+NH4]+ 609.14722 235.8
[M+K]+ 630.07656 232.9
[M+H-H2O]+ 574.11066 222.9
[M+HCOO]- 636.11160 240.5
[M+CH3COO]- 650.12725 263.6
[M+Na-2H]- 612.08807 239.8
[M]+ 591.11285 237.4
[M]- 591.11395 237.4
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.