PubChemLite - 63732-45-6 (C24H27NO3)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OCC6=CC=CC=C6)O[C@H]3[C@H](CC4)O

InChI

InChI=1S/C24H27NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-7,10,17-19,23,26H,8-9,11-14H2,1H3/t17-,18+,19-,23-,24-/m0/s1

InChIKey

LYQZTKPUHKQSQL-RNWLQCGYSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

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]+	378.20638	189.2
[M+Na]+	400.18832	193.8
[M-H]-	376.19182	194.5
[M+NH4]+	395.23292	204.9
[M+K]+	416.16226	188.6
[M+H-H2O]+	360.19636	178.3
[M+HCOO]-	422.19730	196.7
[M+CH3COO]-	436.21295	196.9
[M+Na-2H]-	398.17377	191.0
[M]+	377.19855	187.3
[M]-	377.19965	187.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.20638

189.2

[M+Na]+

400.18832

193.8

[M-H]-

376.19182

194.5

[M+NH4]+

395.23292

204.9

[M+K]+

416.16226

188.6

[M+H-H2O]+

360.19636

178.3

[M+HCOO]-

422.19730

196.7

[M+CH3COO]-

436.21295

196.9

[M+Na-2H]-

398.17377

191.0

[M]+

377.19855

187.3

[M]-

377.19965

187.3

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

63732-45-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe