PubChemLite - (-)-linderol a (C26H30O5)

Structural Information

Molecular Formula

SMILES

CCC[C@H]1CC[C@@]([C@H]2[C@@H]1C3=C(C=C(C(=C3O2)C(=O)/C=C/C4=CC=CC=C4)O)OC)(C)O

InChI

InChI=1S/C26H30O5/c1-4-8-17-13-14-26(2,29)25-21(17)23-20(30-3)15-19(28)22(24(23)31-25)18(27)12-11-16-9-6-5-7-10-16/h5-7,9-12,15,17,21,25,28-29H,4,8,13-14H2,1-3H3/b12-11+/t17-,21-,25+,26+/m0/s1

InChIKey

XIYYPYFGGHPNHU-RCSCSQPYSA-N

Compound name

(E)-1-[(5aR,6R,9S,9aS)-3,6-dihydroxy-1-methoxy-6-methyl-9-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl]-3-phenylprop-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]+	423.21660	204.2
[M+Na]+	445.19854	210.4
[M-H]-	421.20204	210.1
[M+NH4]+	440.24314	217.6
[M+K]+	461.17248	205.6
[M+H-H2O]+	405.20658	197.1
[M+HCOO]-	467.20752	216.3
[M+CH3COO]-	481.22317	225.7
[M+Na-2H]-	443.18399	202.3
[M]+	422.20877	206.0
[M]-	422.20987	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.21660

204.2

[M+Na]+

445.19854

210.4

[M-H]-

421.20204

210.1

[M+NH4]+

440.24314

217.6

[M+K]+

461.17248

205.6

[M+H-H2O]+

405.20658

197.1

[M+HCOO]-

467.20752

216.3

[M+CH3COO]-

481.22317

225.7

[M+Na-2H]-

443.18399

202.3

[M]+

422.20877

206.0

[M]-

422.20987

206.0

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

(-)-linderol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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