PubChemLite - Citbismine b (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(N6)C(=C(C=C7)OC)OC)OC)O

InChI

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

InChIKey

VNOSLNLEVFTHKG-UHFFFAOYSA-N

Compound name

5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-1-(1-hydroxy-3,5,6-trimethoxy-9-oxo-10H-acridin-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	249.1
[M+Na]+	693.20547	259.6
[M-H]-	669.20897	247.5
[M+NH4]+	688.25007	252.9
[M+K]+	709.17941	248.7
[M+H-H2O]+	653.21351	238.1
[M+HCOO]-	715.21445	254.6
[M+CH3COO]-	729.23010	258.1
[M+Na-2H]-	691.19092	259.2
[M]+	670.21570	271.1
[M]-	670.21680	271.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.22353

249.1

[M+Na]+

693.20547

259.6

[M-H]-

669.20897

247.5

[M+NH4]+

688.25007

252.9

[M+K]+

709.17941

248.7

[M+H-H2O]+

653.21351

238.1

[M+HCOO]-

715.21445

254.6

[M+CH3COO]-

729.23010

258.1

[M+Na-2H]-

691.19092

259.2

[M]+

670.21570

271.1

[M]-

670.21680

271.1

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

Citbismine b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe