CID 174938

72152-48-8

Structural Information

Molecular Formula
C31H22N2O6S
SMILES
CC1=CC(=C(C=C1)NC2=C3C4=C(C5=CC=CC=C5C3=O)C(=C(C6=CC=CC=C6)O)C(=O)N=C4C(=C2)C)S(=O)(=O)O
InChI
InChI=1S/C31H22N2O6S/c1-16-12-13-21(23(14-16)40(37,38)39)32-22-15-17(2)28-26-24(19-10-6-7-11-20(19)30(35)25(22)26)27(31(36)33-28)29(34)18-8-4-3-5-9-18/h3-15,32,34H,1-2H3,(H,37,38,39)
InChIKey
BJEVUXYUZZLAML-UHFFFAOYSA-N
Compound name
2-[[16-[hydroxy(phenyl)methylidene]-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaen-10-yl]amino]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

550.1199 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.12718 232.1
[M+Na]+ 573.10912 241.2
[M-H]- 549.11262 240.3
[M+NH4]+ 568.15372 236.6
[M+K]+ 589.08306 234.8
[M+H-H2O]+ 533.11716 220.6
[M+HCOO]- 595.11810 242.0
[M+CH3COO]- 609.13375 238.4
[M+Na-2H]- 571.09457 237.5
[M]+ 550.11935 238.8
[M]- 550.12045 238.8
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.