PubChemLite - 4912-71-4 (C19H23NO3)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4C=C[C@@H]([C@H]2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC

InChI

InChI=1S/C19H23NO3/c1-20-9-8-19-15-7-6-13(21-2)17(19)12(20)10-11-4-5-14(22-3)18(23-15)16(11)19/h4-7,12-13,15,17H,8-10H2,1-3H3/t12-,13+,15+,17-,19-/m1/s1

InChIKey

ISXTXOLOXOSJLB-HOFLAQHISA-N

Compound name

(4R,4aR,5S,7aS,12bS)-5,9-dimethoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

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]+	314.17508	172.6
[M+Na]+	336.15702	179.6
[M-H]-	312.16052	177.0
[M+NH4]+	331.20162	192.5
[M+K]+	352.13096	176.4
[M+H-H2O]+	296.16506	163.8
[M+HCOO]-	358.16600	183.5
[M+CH3COO]-	372.18165	182.8
[M+Na-2H]-	334.14247	176.6
[M]+	313.16725	175.0
[M]-	313.16835	175.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

314.17508

172.6

[M+Na]+

336.15702

179.6

[M-H]-

312.16052

177.0

[M+NH4]+

331.20162

192.5

[M+K]+

352.13096

176.4

[M+H-H2O]+

296.16506

163.8

[M+HCOO]-

358.16600

183.5

[M+CH3COO]-

372.18165

182.8

[M+Na-2H]-

334.14247

176.6

[M]+

313.16725

175.0

[M]-

313.16835

175.0

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

4912-71-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe