PubChemLite - Citbismine e (C36H34N2O11)

Structural Information

Molecular Formula

SMILES

CC(C)(C1C(C2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC(=C4OC)O)C)O)C5=C(C=C6C(=C5O)C(=O)C7=C(N6C)C(=C(C=C7)O)OC)OC)O

InChI

InChI=1S/C36H34N2O11/c1-36(2,45)35-26(24-21(49-35)13-19(41)23-29(24)38(4)28-15(31(23)43)9-11-18(40)34(28)48-7)25-20(46-5)12-16-22(32(25)44)30(42)14-8-10-17(39)33(47-6)27(14)37(16)3/h8-13,26,35,39-41,44-45H,1-7H3

InChIKey

CWDCMHOLSPPPAS-UHFFFAOYSA-N

Compound name

1-(1,6-dihydroxy-3,5-dimethoxy-10-methyl-9-oxoacridin-2-yl)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-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]+	671.22353	249.7
[M+Na]+	693.20547	260.5
[M-H]-	669.20897	248.4
[M+NH4]+	688.25007	253.7
[M+K]+	709.17941	249.2
[M+H-H2O]+	653.21351	239.2
[M+HCOO]-	715.21445	255.3
[M+CH3COO]-	729.23010	258.9
[M+Na-2H]-	691.19092	260.3
[M]+	670.21570	272.2
[M]-	670.21680	272.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.22353

249.7

[M+Na]+

693.20547

260.5

[M-H]-

669.20897

248.4

[M+NH4]+

688.25007

253.7

[M+K]+

709.17941

249.2

[M+H-H2O]+

653.21351

239.2

[M+HCOO]-

715.21445

255.3

[M+CH3COO]-

729.23010

258.9

[M+Na-2H]-

691.19092

260.3

[M]+

670.21570

272.2

[M]-

670.21680

272.2

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

Citbismine e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe