CID 459750

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

Structural Information

Molecular Formula
C30H22N2O6S
SMILES
CN1C2=C3C(=C(C=C2)NC4=C(C=C(C=C4)OC)S(=O)(=O)O)C(=O)C5=CC=CC=C5C3=C(C1=O)C6=CC=CC=C6
InChI
InChI=1S/C30H22N2O6S/c1-32-23-15-14-22(31-21-13-12-18(38-2)16-24(21)39(35,36)37)27-28(23)26(19-10-6-7-11-20(19)29(27)33)25(30(32)34)17-8-4-3-5-9-17/h3-16,31H,1-2H3,(H,35,36,37)
InChIKey
UTEHHHZRIBNKEQ-UHFFFAOYSA-N
Compound name
5-methoxy-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

538.1199 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.12718 228.9
[M+Na]+ 561.10912 237.2
[M-H]- 537.11262 237.6
[M+NH4]+ 556.15372 234.4
[M+K]+ 577.08306 231.6
[M+H-H2O]+ 521.11716 216.9
[M+HCOO]- 583.11810 238.8
[M+CH3COO]- 597.13375 235.4
[M+Na-2H]- 559.09457 234.2
[M]+ 538.11935 235.5
[M]- 538.12045 235.5
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.