CID 459742

Hydroxy-methyl-(4-methylanilino)-oxo-[?]sulfonic acid

Structural Information

Molecular Formula
C24H18N2O5S
SMILES
CC1=CC=C(C=C1)NC2=CC(=C3C4=C2C(=O)C5=CC=CC=C5C4=CC(=O)N3C)S(=O)(=O)O
InChI
InChI=1S/C24H18N2O5S/c1-13-7-9-14(10-8-13)25-18-12-19(32(29,30)31)23-21-17(11-20(27)26(23)2)15-5-3-4-6-16(15)24(28)22(18)21/h3-12,25H,1-2H3,(H,29,30,31)
InChIKey
AYKZQJYYDMHILS-UHFFFAOYSA-N
Compound name
14-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-12-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.09363 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.10091 204.6
[M+Na]+ 469.08285 214.7
[M-H]- 445.08635 211.0
[M+NH4]+ 464.12745 215.0
[M+K]+ 485.05679 208.6
[M+H-H2O]+ 429.09089 195.2
[M+HCOO]- 491.09183 215.7
[M+CH3COO]- 505.10748 213.3
[M+Na-2H]- 467.06830 210.9
[M]+ 446.09308 210.8
[M]- 446.09418 210.8
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.