PubChemLite - Beta-colubrine (C22H24N2O3)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)N3[C@@H]4[C@]25CCN6[C@H]5C[C@@H]7[C@H]4[C@H](CC3=O)OCC=C7C6

InChI

InChI=1S/C22H24N2O3/c1-26-13-2-3-16-15(8-13)22-5-6-23-11-12-4-7-27-17-10-19(25)24(16)21(22)20(17)14(12)9-18(22)23/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1

InChIKey

ZTHVHELPCLGXHF-JPPAUQSISA-N

Compound name

(4aR,5aS,8aR,13aS,15aS,15bR)-10-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-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]+	365.18596	182.7
[M+Na]+	387.16790	189.0
[M-H]-	363.17140	186.8
[M+NH4]+	382.21250	202.1
[M+K]+	403.14184	183.4
[M+H-H2O]+	347.17594	174.7
[M+HCOO]-	409.17688	187.2
[M+CH3COO]-	423.19253	190.5
[M+Na-2H]-	385.15335	183.7
[M]+	364.17813	181.4
[M]-	364.17923	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.18596

182.7

[M+Na]+

387.16790

189.0

[M-H]-

363.17140

186.8

[M+NH4]+

382.21250

202.1

[M+K]+

403.14184

183.4

[M+H-H2O]+

347.17594

174.7

[M+HCOO]-

409.17688

187.2

[M+CH3COO]-

423.19253

190.5

[M+Na-2H]-

385.15335

183.7

[M]+

364.17813

181.4

[M]-

364.17923

181.4

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

Beta-colubrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe