PubChemLite - Citbismine a (C35H32N2O10)

Structural Information

Molecular Formula

SMILES

CC(C)(C1C(C2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC=C4O)C)O)C5=C(C=C6C(=C5O)C(=O)C7=C(N6)C(=C(C=C7)OC)OC)OC)O

InChI

InChI=1S/C35H32N2O10/c1-35(2,43)34-26(24-21(47-34)13-18(39)23-29(24)37(3)28-15(31(23)41)8-7-9-17(28)38)25-20(45-5)12-16-22(32(25)42)30(40)14-10-11-19(44-4)33(46-6)27(14)36-16/h7-13,26,34,38-39,42-43H,1-6H3,(H,36,40)

InChIKey

FTTSBKFANOKIKQ-UHFFFAOYSA-N

Compound name

5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-1-(1-hydroxy-3,5,6-trimethoxy-9-oxo-10H-acridin-2-yl)-11-methyl-1,2-dihydrofuro[2,3-c]acridin-6-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]+	641.21298	260.3
[M+Na]+	663.19492	269.6
[M-H]-	639.19842	265.9
[M+NH4]+	658.23952	260.7
[M+K]+	679.16886	268.5
[M+H-H2O]+	623.20296	249.2
[M+HCOO]-	685.20390	263.9
[M+CH3COO]-	699.21955	264.3
[M+Na-2H]-	661.18037	253.4
[M]+	640.20515	265.7
[M]-	640.20625	265.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.21298

260.3

[M+Na]+

663.19492

269.6

[M-H]-

639.19842

265.9

[M+NH4]+

658.23952

260.7

[M+K]+

679.16886

268.5

[M+H-H2O]+

623.20296

249.2

[M+HCOO]-

685.20390

263.9

[M+CH3COO]-

699.21955

264.3

[M+Na-2H]-

661.18037

253.4

[M]+

640.20515

265.7

[M]-

640.20625

265.7

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

Citbismine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe