PubChemLite - (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]+	381.22716	187.5
[M+Na]+	403.20910	194.8
[M-H]-	379.21260	187.1
[M+NH4]+	398.25370	196.6
[M+K]+	419.18304	192.4
[M+H-H2O]+	363.21714	186.8
[M+HCOO]-	425.21808	199.4
[M+CH3COO]-	439.23373	210.7
[M+Na-2H]-	401.19455	183.4
[M]+	380.21933	185.1
[M]-	380.22043	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.22716

187.5

[M+Na]+

403.20910

194.8

[M-H]-

379.21260

187.1

[M+NH4]+

398.25370

196.6

[M+K]+

419.18304

192.4

[M+H-H2O]+

363.21714

186.8

[M+HCOO]-

425.21808

199.4

[M+CH3COO]-

439.23373

210.7

[M+Na-2H]-

401.19455

183.4

[M]+

380.21933

185.1

[M]-

380.22043

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

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