PubChemLite - Dihydroetorphine (C25H35NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H35NO4/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/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1

InChIKey

BRTSNYPDACNMIP-FAWZKKEFSA-N

Compound name

(1S,2S,6R,14R,15R,16R)-16-[(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-trien-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]+	414.26390	199.2
[M+Na]+	436.24584	207.4
[M+NH4]+	431.29044	212.6
[M+K]+	452.21978	197.2
[M-H]-	412.24934	198.9
[M+Na-2H]-	434.23129	195.8
[M]+	413.25607	200.8
[M]-	413.25717	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.26390

199.2

[M+Na]+

436.24584

207.4

[M+NH4]+

431.29044

212.6

[M+K]+

452.21978

197.2

[M-H]-

412.24934

198.9

[M+Na-2H]-

434.23129

195.8

[M]+

413.25607

200.8

[M]-

413.25717

200.8

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

Dihydroetorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe