PubChemLite - 7,8-didehydronaloxone (C19H19NO4)

Structural Information

Molecular Formula

SMILES

C=CCN1CC[C@]23[C@@H]4C(=O)C=C[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O

InChI

InChI=1S/C19H19NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-6,14,17,21,23H,1,7-10H2/t14-,17+,18+,19-/m1/s1

InChIKey

VHFYKBURRFNDQL-GRGSLBFTSA-N

Compound name

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-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]+	326.13868	175.1
[M+Na]+	348.12062	186.6
[M+NH4]+	343.16522	186.4
[M+K]+	364.09456	178.0
[M-H]-	324.12412	177.1
[M+Na-2H]-	346.10607	176.5
[M]+	325.13085	177.5
[M]-	325.13195	177.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.13868

175.1

[M+Na]+

348.12062

186.6

[M+NH4]+

343.16522

186.4

[M+K]+

364.09456

178.0

[M-H]-

324.12412

177.1

[M+Na-2H]-

346.10607

176.5

[M]+

325.13085

177.5

[M]-

325.13195

177.5

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

7,8-didehydronaloxone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe