PubChemLite - Etorphine (C25H33NO4)

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)O)O4)C)OC)O

InChI

InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1

InChIKey

CAHCBJPUTCKATP-FAWZKKEFSA-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-ol

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]+	412.24825	197.2
[M+Na]+	434.23019	200.5
[M-H]-	410.23369	194.5
[M+NH4]+	429.27479	217.3
[M+K]+	450.20413	195.9
[M+H-H2O]+	394.23823	186.0
[M+HCOO]-	456.23917	194.1
[M+CH3COO]-	470.25482	202.2
[M+Na-2H]-	432.21564	204.2
[M]+	411.24042	200.8
[M]-	411.24152	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.24825

197.2

[M+Na]+

434.23019

200.5

[M-H]-

410.23369

194.5

[M+NH4]+

429.27479

217.3

[M+K]+

450.20413

195.9

[M+H-H2O]+

394.23823

186.0

[M+HCOO]-

456.23917

194.1

[M+CH3COO]-

470.25482

202.2

[M+Na-2H]-

432.21564

204.2

[M]+

411.24042

200.8

[M]-

411.24152

200.8

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

Etorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe