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	173.5
[M+Na]+	348.12062	181.5
[M-H]-	324.12412	175.7
[M+NH4]+	343.16522	193.4
[M+K]+	364.09456	176.3
[M+H-H2O]+	308.12866	165.6
[M+HCOO]-	370.12960	181.9
[M+CH3COO]-	384.14525	183.0
[M+Na-2H]-	346.10607	178.5
[M]+	325.13085	173.4
[M]-	325.13195	173.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.13868

173.5

[M+Na]+

348.12062

181.5

[M-H]-

324.12412

175.7

[M+NH4]+

343.16522

193.4

[M+K]+

364.09456

176.3

[M+H-H2O]+

308.12866

165.6

[M+HCOO]-

370.12960

181.9

[M+CH3COO]-

384.14525

183.0

[M+Na-2H]-

346.10607

178.5

[M]+

325.13085

173.4

[M]-

325.13195

173.4

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