PubChemLite - Nsc612426 (C27H24N2O8)

Structural Information

Molecular Formula

SMILES

CN1C2=CC=CC=C2C(C1=O)(C3=C4C(=C(C(=C3OC)OC)C5(C6=CC=CC=C6N(C5=O)C)O)OCO4)O

InChI

InChI=1S/C27H24N2O8/c1-28-16-11-7-5-9-14(16)26(32,24(28)30)18-20(34-3)21(35-4)19(23-22(18)36-13-37-23)27(33)15-10-6-8-12-17(15)29(2)25(27)31/h5-12,32-33H,13H2,1-4H3

InChIKey

FWPKQBNHQLCXLY-UHFFFAOYSA-N

Compound name

3-hydroxy-3-[7-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5,6-dimethoxy-1,3-benzodioxol-4-yl]-1-methylindol-2-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]+	505.16054	212.9
[M+Na]+	527.14248	224.1
[M-H]-	503.14598	224.3
[M+NH4]+	522.18708	225.5
[M+K]+	543.11642	222.1
[M+H-H2O]+	487.15052	207.5
[M+HCOO]-	549.15146	224.9
[M+CH3COO]-	563.16711	222.6
[M+Na-2H]-	525.12793	210.5
[M]+	504.15271	222.1
[M]-	504.15381	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.16054

212.9

[M+Na]+

527.14248

224.1

[M-H]-

503.14598

224.3

[M+NH4]+

522.18708

225.5

[M+K]+

543.11642

222.1

[M+H-H2O]+

487.15052

207.5

[M+HCOO]-

549.15146

224.9

[M+CH3COO]-

563.16711

222.6

[M+Na-2H]-

525.12793

210.5

[M]+

504.15271

222.1

[M]-

504.15381

222.1

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

Nsc612426

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe