PubChemLite - (+)-18-hydroxy-7,16-sacculatadiene-11,12-dial (C20H30O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O3/c1-18(2,23)9-5-10-19(3)11-6-12-20(4)16(14-22)15(13-21)7-8-17(19)20/h5,7,9,13-14,16-17,23H,6,8,10-12H2,1-4H3/b9-5+/t16-,17-,19+,20+/m0/s1

InChIKey

NLSLPFHXVAAAEH-QVBKECMHSA-N

Compound name

(1R,4aS,5S,8aS)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde

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]+	319.22676	177.1
[M+Na]+	341.20870	182.7
[M-H]-	317.21220	179.0
[M+NH4]+	336.25330	196.3
[M+K]+	357.18264	178.3
[M+H-H2O]+	301.21674	172.6
[M+HCOO]-	363.21768	190.0
[M+CH3COO]-	377.23333	206.9
[M+Na-2H]-	339.19415	180.1
[M]+	318.21893	175.8
[M]-	318.22003	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.22676

177.1

[M+Na]+

341.20870

182.7

[M-H]-

317.21220

179.0

[M+NH4]+

336.25330

196.3

[M+K]+

357.18264

178.3

[M+H-H2O]+

301.21674

172.6

[M+HCOO]-

363.21768

190.0

[M+CH3COO]-

377.23333

206.9

[M+Na-2H]-

339.19415

180.1

[M]+

318.21893

175.8

[M]-

318.22003

175.8

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

(+)-18-hydroxy-7,16-sacculatadiene-11,12-dial

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe