CID 459758

Hydroxy-methyl-(4-methyl-2-sulfo-anilino)-oxo-[?]sulfonic acid

Structural Information

Molecular Formula
C24H18N2O8S2
SMILES
CC1=CC(=C(C=C1)NC2=CC(=C3C4=C2C(=O)C5=CC=CC=C5C4=CC(=O)N3C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H18N2O8S2/c1-12-7-8-16(18(9-12)35(29,30)31)25-17-11-19(36(32,33)34)23-21-15(10-20(27)26(23)2)13-5-3-4-6-14(13)24(28)22(17)21/h3-11,25H,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKey
RGNGBQLTKBQCEK-UHFFFAOYSA-N
Compound name
14-methyl-10-(4-methyl-2-sulfoanilino)-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

526.0505 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.05778 218.2
[M+Na]+ 549.03972 226.3
[M-H]- 525.04322 221.9
[M+NH4]+ 544.08432 224.0
[M+K]+ 565.01366 221.3
[M+H-H2O]+ 509.04776 210.3
[M+HCOO]- 571.04870 221.7
[M+CH3COO]- 585.06435 244.1
[M+Na-2H]- 547.02517 227.2
[M]+ 526.04995 226.3
[M]- 526.05105 226.3
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.