PubChemLite - 1253-20-9 (C24H29NO5)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)O[C@@]12C=CC(=O)[C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)OC)O3)C

InChI

InChI=1S/C24H29NO5/c1-4-5-6-7-19(27)30-24-11-10-16(26)22-23(24)12-13-25(2)18(24)14-15-8-9-17(28-3)21(29-22)20(15)23/h8-11,18,22H,4-7,12-14H2,1-3H3/t18-,22+,23+,24-/m1/s1

InChIKey

QYZRCIMMWYGCTH-IBURTVSXSA-N

Compound name

[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] hexanoate

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]+	412.21184	197.7
[M+Na]+	434.19378	203.4
[M-H]-	410.19728	201.3
[M+NH4]+	429.23838	215.1
[M+K]+	450.16772	200.2
[M+H-H2O]+	394.20182	188.3
[M+HCOO]-	456.20276	206.2
[M+CH3COO]-	470.21841	229.3
[M+Na-2H]-	432.17923	199.9
[M]+	411.20401	202.9
[M]-	411.20511	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.21184

197.7

[M+Na]+

434.19378

203.4

[M-H]-

410.19728

201.3

[M+NH4]+

429.23838

215.1

[M+K]+

450.16772

200.2

[M+H-H2O]+

394.20182

188.3

[M+HCOO]-

456.20276

206.2

[M+CH3COO]-

470.21841

229.3

[M+Na-2H]-

432.17923

199.9

[M]+

411.20401

202.9

[M]-

411.20511

202.9

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

1253-20-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe