PubChemLite - Morphinan-3-ol, 17-(2-p-anisyl-2-hydroxy)ethyl-, hydrochloride, (-)- (C25H31NO3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CC(N2CC[C@]34CCCC[C@H]3[C@H]2CC5=C4C=C(C=C5)O)O

InChI

InChI=1S/C25H31NO3/c1-29-20-9-5-17(6-10-20)14-24(28)26-13-12-25-11-3-2-4-21(25)23(26)15-18-7-8-19(27)16-22(18)25/h5-10,16,21,23-24,27-28H,2-4,11-15H2,1H3/t21-,23+,24?,25+/m0/s1

InChIKey

UQOWVPDYIGIXAE-JAXUQPMVSA-N

Compound name

(1R,9R,10R)-17-[1-hydroxy-2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-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]+	394.23768	197.4
[M+Na]+	416.21962	199.7
[M-H]-	392.22312	200.5
[M+NH4]+	411.26422	209.4
[M+K]+	432.19356	193.6
[M+H-H2O]+	376.22766	186.1
[M+HCOO]-	438.22860	203.8
[M+CH3COO]-	452.24425	203.1
[M+Na-2H]-	414.20507	198.2
[M]+	393.22985	190.8
[M]-	393.23095	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.23768

197.4

[M+Na]+

416.21962

199.7

[M-H]-

392.22312

200.5

[M+NH4]+

411.26422

209.4

[M+K]+

432.19356

193.6

[M+H-H2O]+

376.22766

186.1

[M+HCOO]-

438.22860

203.8

[M+CH3COO]-

452.24425

203.1

[M+Na-2H]-

414.20507

198.2

[M]+

393.22985

190.8

[M]-

393.23095

190.8

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

Morphinan-3-ol, 17-(2-p-anisyl-2-hydroxy)ethyl-, hydrochloride, (-)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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