PubChemLite - N-propargylnormorphine (C19H19NO3)

Structural Information

Molecular Formula

SMILES

C#CCN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O

InChI

InChI=1S/C19H19NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h1,3-6,12-13,15,18,21-22H,7-10H2/t12-,13+,15-,18-,19-/m0/s1

InChIKey

NGOKGGHABHVRMX-SSTWWWIQSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-3-prop-2-ynyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

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]+	310.14378	172.0
[M+Na]+	332.12572	183.1
[M-H]-	308.12922	172.4
[M+NH4]+	327.17032	188.8
[M+K]+	348.09966	171.5
[M+H-H2O]+	292.13376	159.2
[M+HCOO]-	354.13470	176.2
[M+CH3COO]-	368.15035	180.0
[M+Na-2H]-	330.11117	174.6
[M]+	309.13595	165.6
[M]-	309.13705	165.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

310.14378

172.0

[M+Na]+

332.12572

183.1

[M-H]-

308.12922

172.4

[M+NH4]+

327.17032

188.8

[M+K]+

348.09966

171.5

[M+H-H2O]+

292.13376

159.2

[M+HCOO]-

354.13470

176.2

[M+CH3COO]-

368.15035

180.0

[M+Na-2H]-

330.11117

174.6

[M]+

309.13595

165.6

[M]-

309.13705

165.6

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

N-propargylnormorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe