(3r,7e,9s,12e,14s)-14-ethyl-5-hydroxy-5,13-bis(hydroxymethyl)-3,7,9-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(/CC(C(=O)[C@H](C(=O)O1)C)(CO)O)\C)C)/CO

InChI

InChI=1S/C21H32O6/c1-6-18-17(11-22)9-14(3)7-13(2)8-15(4)10-21(26,12-23)19(24)16(5)20(25)27-18/h8-9,13,16,18,22-23,26H,3,6-7,10-12H2,1-2,4-5H3/b15-8+,17-9+/t13-,16+,18-,21?/m0/s1

InChIKey

HOWVMFPEPKNUGI-IXEQIWETSA-N

Compound name

(3R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5,13-bis(hydroxymethyl)-3,7,9-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	187.5
[M+Na]+	403.209098	194.8
[M-H]-	379.212604	187.1
[M+NH4]+	398.253703	196.6
[M+K]+	419.183038	192.4
[M+H-H2O]+	363.217140	186.8
[M+HCOO]-	425.218081	199.4
[M+CH3COO]-	439.233731	210.7
[M+Na-2H]-	401.194546	183.4
[M]+	380.21933142	185.1
[M]-	380.22042858	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.227156

187.5

[M+Na]+

403.209098

194.8

[M-H]-

379.212604

187.1

[M+NH4]+

398.253703

196.6

[M+K]+

419.183038

192.4

[M+H-H2O]+

363.217140

186.8

[M+HCOO]-

425.218081

199.4

[M+CH3COO]-

439.233731

210.7

[M+Na-2H]-

401.194546

183.4

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe