CID 459746

Ammonia; 2-[(hydroxy-methyl-oxo-phenyl-[?]yl)amino]-5-methyl-benzenesulfonic acid

Structural Information

Molecular Formula
C30H22N2O5S
SMILES
CC1=CC(=C(C=C1)NC2=C3C4=C(C=C2)N(C(=O)C(=C4C5=CC=CC=C5C3=O)C6=CC=CC=C6)C)S(=O)(=O)O
InChI
InChI=1S/C30H22N2O5S/c1-17-12-13-21(24(16-17)38(35,36)37)31-22-14-15-23-28-26(19-10-6-7-11-20(19)29(33)27(22)28)25(30(34)32(23)2)18-8-4-3-5-9-18/h3-16,31H,1-2H3,(H,35,36,37)
InChIKey
OTYFPVCBAZQRKD-UHFFFAOYSA-N
Compound name
5-methyl-2-[(14-methyl-8,15-dioxo-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.12494 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.13222 226.4
[M+Na]+ 545.11416 235.3
[M-H]- 521.11766 235.2
[M+NH4]+ 540.15876 232.8
[M+K]+ 561.08810 228.6
[M+H-H2O]+ 505.12220 214.6
[M+HCOO]- 567.12314 236.2
[M+CH3COO]- 581.13879 233.2
[M+Na-2H]- 543.09961 231.3
[M]+ 522.12439 231.8
[M]- 522.12549 231.8
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.