PubChemLite - K 8153 (C31H23NO5)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2=C(C(=O)C3=C(O2)C=CC4=CC=CC=C43)CC5=C(C6=C(C=CC7=CC=CC=C76)OC5=O)O

InChI

InChI=1S/C31H23NO5/c33-28-22(17-23-29(34)27-21-10-4-2-8-19(21)12-14-25(27)37-31(23)35)30(32-15-5-6-16-32)36-24-13-11-18-7-1-3-9-20(18)26(24)28/h1-4,7-14,34H,5-6,15-17H2

InChIKey

XKJWMYWYNOEGAF-UHFFFAOYSA-N

Compound name

2-[(1-hydroxy-3-oxobenzo[f]chromen-2-yl)methyl]-3-pyrrolidin-1-ylbenzo[f]chromen-1-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	490.16490	217.8
[M+Na]+	512.14684	228.8
[M-H]-	488.15034	230.7
[M+NH4]+	507.19144	225.3
[M+K]+	528.12078	223.5
[M+H-H2O]+	472.15488	205.6
[M+HCOO]-	534.15582	231.9
[M+CH3COO]-	548.17147	226.6
[M+Na-2H]-	510.13229	220.8
[M]+	489.15707	222.9
[M]-	489.15817	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.16490

217.8

[M+Na]+

512.14684

228.8

[M-H]-

488.15034

230.7

[M+NH4]+

507.19144

225.3

[M+K]+

528.12078

223.5

[M+H-H2O]+

472.15488

205.6

[M+HCOO]-

534.15582

231.9

[M+CH3COO]-

548.17147

226.6

[M+Na-2H]-

510.13229

220.8

[M]+

489.15707

222.9

[M]-

489.15817

222.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

K 8153

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe