PubChemLite - Cyprenorphine (C26H33NO4)

Structural Information

Molecular Formula

SMILES

CC(C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O

InChI

InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1

InChIKey

VSKIOMHXEUHYSI-KNLIIKEYSA-N

Compound name

(1R,2S,6R,14R,15R,19R)-5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-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]+	424.24825	193.8
[M+Na]+	446.23019	198.3
[M-H]-	422.23369	193.9
[M+NH4]+	441.27479	208.1
[M+K]+	462.20413	194.2
[M+H-H2O]+	406.23823	183.2
[M+HCOO]-	468.23917	188.9
[M+CH3COO]-	482.25482	198.6
[M+Na-2H]-	444.21564	200.1
[M]+	423.24042	199.0
[M]-	423.24152	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.24825

193.8

[M+Na]+

446.23019

198.3

[M-H]-

422.23369

193.9

[M+NH4]+

441.27479

208.1

[M+K]+

462.20413

194.2

[M+H-H2O]+

406.23823

183.2

[M+HCOO]-

468.23917

188.9

[M+CH3COO]-

482.25482

198.6

[M+Na-2H]-

444.21564

200.1

[M]+

423.24042

199.0

[M]-

423.24152

199.0

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

Cyprenorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe