(3r,6s,7e,9s,12e,14s)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylene-1-oxacyclotetradeca-7,12-diene-2,4-dione (C21H32O6)

Structural Information

Molecular Formula

SMILES

CC[C@H]1/C(=C/C(=C)C[C@@H](/C=C/[C@@H](C(C(=O)[C@H](C(=O)O1)C)(CO)O)OC)C)/C

InChI

InChI=1S/C21H32O6/c1-7-17-15(4)11-14(3)10-13(2)8-9-18(26-6)21(25,12-22)19(23)16(5)20(24)27-17/h8-9,11,13,16-18,22,25H,3,7,10,12H2,1-2,4-6H3/b9-8+,15-11+/t13-,16-,17+,18+,21?/m1/s1

InChIKey

QPAKKFXBRDOIDW-QQLLGVBSSA-N

Compound name

(3R,6S,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione

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]+	381.227156	185.7
[M+Na]+	403.209098	193.5
[M-H]-	379.212604	186.7
[M+NH4]+	398.253703	195.5
[M+K]+	419.183038	191.9
[M+H-H2O]+	363.217140	184.8
[M+HCOO]-	425.218081	199.1
[M+CH3COO]-	439.233731	212.9
[M+Na-2H]-	401.194546	182.2
[M]+	380.21933142	185.1
[M]-	380.22042858	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.227156

185.7

[M+Na]+

403.209098

193.5

[M-H]-

379.212604

186.7

[M+NH4]+

398.253703

195.5

[M+K]+

419.183038

191.9

[M+H-H2O]+

363.217140

184.8

[M+HCOO]-

425.218081

199.1

[M+CH3COO]-

439.233731

212.9

[M+Na-2H]-

401.194546

182.2

[M]+

380.21933142

185.1

[M]-

380.22042858

185.1

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

(3r,6s,7e,9s,12e,14s)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylene-1-oxacyclotetradeca-7,12-diene-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe