Lyoniol a (C22H34O7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@H]([C@@]23C[C@@H](CC[C@H]2[C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)[C@](C3)(C)O)O

InChI

InChI=1S/C22H34O7/c1-10(23)28-17-15(24)21-8-11(19(4,25)9-21)6-7-12(21)20(5,26)14-13-16(29-13)18(2,3)22(14,17)27/h11-17,24-27H,6-9H2,1-5H3/t11-,12+,13+,14+,15-,16+,17-,19-,20-,21-,22+/m1/s1

InChIKey

ASDPUXKPNOGLSZ-CRRNJOFASA-N

Compound name

[(1R,2S,3R,4R,6R,8S,9S,10R,11R,14R,15R)-2,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl] acetate

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]+	411.237716	187.4
[M+Na]+	433.219658	195.7
[M-H]-	409.223164	190.4
[M+NH4]+	428.264263	205.3
[M+K]+	449.193598	192.8
[M+H-H2O]+	393.227700	188.3
[M+HCOO]-	455.228641	187.9
[M+CH3COO]-	469.244291	195.0
[M+Na-2H]-	431.205106	189.9
[M]+	410.22989142	190.6
[M]-	410.23098858	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.237716

187.4

[M+Na]+

433.219658

195.7

[M-H]-

409.223164

190.4

[M+NH4]+

428.264263

205.3

[M+K]+

449.193598

192.8

[M+H-H2O]+

393.227700

188.3

[M+HCOO]-

455.228641

187.9

[M+CH3COO]-

469.244291

195.0

[M+Na-2H]-

431.205106

189.9

[M]+

410.22989142

190.6

[M]-

410.23098858

190.6

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

Lyoniol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe