CID 78119

Benzenesulfonic acid, 2-[(4-amino-9,10-dihydro-3-methyl-9,10-dioxo-1-anthracenyl)amino]-5-methyl-, monosodium salt

Structural Information

Molecular Formula
C22H18N2O5S
SMILES
CC1=CC(=C(C=C1)NC2=C3C(=C(C(=C2)C)N)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O
InChI
InChI=1S/C22H18N2O5S/c1-11-7-8-15(17(9-11)30(27,28)29)24-16-10-12(2)20(23)19-18(16)21(25)13-5-3-4-6-14(13)22(19)26/h3-10,24H,23H2,1-2H3,(H,27,28,29)
InChIKey
NPTFPGVUCJVNBW-UHFFFAOYSA-N
Compound name
2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

159
Patents

422.09363 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10091 196.4
[M+Na]+ 445.08285 205.7
[M-H]- 421.08635 203.5
[M+NH4]+ 440.12745 207.6
[M+K]+ 461.05679 199.9
[M+H-H2O]+ 405.09089 188.3
[M+HCOO]- 467.09183 210.2
[M+CH3COO]- 481.10748 231.7
[M+Na-2H]- 443.06830 199.9
[M]+ 422.09308 199.5
[M]- 422.09418 199.5
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.