Heroin (C21H23NO5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C

InChI

InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1

InChIKey

GVGLGOZIDCSQPN-PVHGPHFFSA-N

Compound name

[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

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]+	370.164896	185.1
[M+Na]+	392.146838	190.7
[M-H]-	368.150344	189.2
[M+NH4]+	387.191443	202.2
[M+K]+	408.120778	188.7
[M+H-H2O]+	352.154880	176.8
[M+HCOO]-	414.155821	193.8
[M+CH3COO]-	428.171471	194.0
[M+Na-2H]-	390.132286	186.7
[M]+	369.15707142	188.4
[M]-	369.15816858	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.164896

185.1

[M+Na]+

392.146838

190.7

[M-H]-

368.150344

189.2

[M+NH4]+

387.191443

202.2

[M+K]+

408.120778

188.7

[M+H-H2O]+

352.154880

176.8

[M+HCOO]-

414.155821

193.8

[M+CH3COO]-

428.171471

194.0

[M+Na-2H]-

390.132286

186.7

[M]+

369.15707142

188.4

[M]-

369.15816858

188.4

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

Heroin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe