CID 135499463

Ammonia; 2-[(benzoyl-methyl-dioxo-[?]yl)amino]-5-chloro-benzenesulfonic acid

Structural Information

Molecular Formula
C30H19ClN2O6S
SMILES
CC1=CC(=C2C3=C(C4=CC=CC=C4C2=O)/C(=C(\C5=CC=CC=C5)/O)/C(=O)N=C13)NC6=C(C=C(C=C6)Cl)S(=O)(=O)O
InChI
InChI=1S/C30H19ClN2O6S/c1-15-13-21(32-20-12-11-17(31)14-22(20)40(37,38)39)24-25-23(18-9-5-6-10-19(18)29(24)35)26(30(36)33-27(15)25)28(34)16-7-3-2-4-8-16/h2-14,32,34H,1H3,(H,37,38,39)/b28-26-
InChIKey
FXUNYBSYBPNEIW-SGEDCAFJSA-N
Compound name
5-chloro-2-[[(16Z)-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]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.06525 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.07253 231.7
[M+Na]+ 593.05447 242.1
[M-H]- 569.05797 240.2
[M+NH4]+ 588.09907 236.6
[M+K]+ 609.02841 235.4
[M+H-H2O]+ 553.06251 221.5
[M+HCOO]- 615.06345 238.0
[M+CH3COO]- 629.07910 238.4
[M+Na-2H]- 591.03992 237.6
[M]+ 570.06470 241.1
[M]- 570.06580 241.1
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.