PubChemLite - Dehydroprobetaenone i (C21H34O2)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C)[C@H]1C(=C[C@H]2C[C@H](C[C@H]([C@@H]2[C@@]1(C)C(=O)/C=C\O)C)C)C

InChI

InChI=1S/C21H34O2/c1-7-14(3)19-16(5)12-17-11-13(2)10-15(4)20(17)21(19,6)18(23)8-9-22/h8-9,12-15,17,19-20,22H,7,10-11H2,1-6H3/b9-8-/t13-,14+,15+,17+,19-,20-,21-/m0/s1

InChIKey

BINVZINZKJFBTL-QQJLSPJJSA-N

Compound name

(Z)-1-[(1R,2S,4aR,6S,8R,8aS)-2-[(2R)-butan-2-yl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-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]+	319.26318	179.0
[M+Na]+	341.24512	183.8
[M-H]-	317.24862	181.0
[M+NH4]+	336.28972	196.6
[M+K]+	357.21906	179.6
[M+H-H2O]+	301.25316	174.0
[M+HCOO]-	363.25410	190.7
[M+CH3COO]-	377.26975	212.8
[M+Na-2H]-	339.23057	175.3
[M]+	318.25535	176.7
[M]-	318.25645	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.26318

179.0

[M+Na]+

341.24512

183.8

[M-H]-

317.24862

181.0

[M+NH4]+

336.28972

196.6

[M+K]+

357.21906

179.6

[M+H-H2O]+

301.25316

174.0

[M+HCOO]-

363.25410

190.7

[M+CH3COO]-

377.26975

212.8

[M+Na-2H]-

339.23057

175.3

[M]+

318.25535

176.7

[M]-

318.25645

176.7

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

Dehydroprobetaenone i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe