PubChemLite - 51773-49-0 (C20H26O3)

Structural Information

Molecular Formula

SMILES

CC[C@]1([C@H](CCC1=O)O)C/C=C/2\CCCC3=C2C=CC(=C3)OC

InChI

InChI=1S/C20H26O3/c1-3-20(18(21)9-10-19(20)22)12-11-14-5-4-6-15-13-16(23-2)7-8-17(14)15/h7-8,11,13,18,21H,3-6,9-10,12H2,1-2H3/b14-11+/t18-,20+/m0/s1

InChIKey

ZXYHLOFRRMDJAQ-OUBQQWGRSA-N

Compound name

(2R,3S)-2-ethyl-3-hydroxy-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]cyclopentan-1-one

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]+	315.19548	176.7
[M+Na]+	337.17742	182.7
[M-H]-	313.18092	182.2
[M+NH4]+	332.22202	195.6
[M+K]+	353.15136	177.3
[M+H-H2O]+	297.18546	170.4
[M+HCOO]-	359.18640	193.3
[M+CH3COO]-	373.20205	204.5
[M+Na-2H]-	335.16287	176.2
[M]+	314.18765	174.5
[M]-	314.18875	174.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.19548

176.7

[M+Na]+

337.17742

182.7

[M-H]-

313.18092

182.2

[M+NH4]+

332.22202

195.6

[M+K]+

353.15136

177.3

[M+H-H2O]+

297.18546

170.4

[M+HCOO]-

359.18640

193.3

[M+CH3COO]-

373.20205

204.5

[M+Na-2H]-

335.16287

176.2

[M]+

314.18765

174.5

[M]-

314.18875

174.5

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

51773-49-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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