PubChemLite - Acetorphine (C27H35NO5)

Structural Information

Molecular Formula

SMILES

CCC[C@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC(=O)C)O4)C)OC)O

InChI

InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20-,23-,24-,25-,26+,27-/m1/s1

InChIKey

LFYBMMHFJIAKFE-PMEKXCSPSA-N

Compound name

[(1R,2S,6R,14R,15R,19R)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-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]+	454.25881	206.5
[M+Na]+	476.24075	208.7
[M-H]-	452.24425	204.4
[M+NH4]+	471.28535	225.2
[M+K]+	492.21469	205.4
[M+H-H2O]+	436.24879	195.0
[M+HCOO]-	498.24973	203.2
[M+CH3COO]-	512.26538	210.9
[M+Na-2H]-	474.22620	212.3
[M]+	453.25098	212.1
[M]-	453.25208	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.25881

206.5

[M+Na]+

476.24075

208.7

[M-H]-

452.24425

204.4

[M+NH4]+

471.28535

225.2

[M+K]+

492.21469

205.4

[M+H-H2O]+

436.24879

195.0

[M+HCOO]-

498.24973

203.2

[M+CH3COO]-

512.26538

210.9

[M+Na-2H]-

474.22620

212.3

[M]+

453.25098

212.1

[M]-

453.25208

212.1

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

Acetorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe