PubChemLite - Galbonolide b (C21H32O5)

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)/C

InChI

InChI=1S/C21H32O5/c1-7-18-16(5)10-14(3)8-13(2)9-15(4)11-21(25,12-22)19(23)17(6)20(24)26-18/h9-10,13,17-18,22,25H,3,7-8,11-12H2,1-2,4-6H3/b15-9+,16-10+/t13-,17+,18-,21?/m0/s1

InChIKey

MRDSIEAKMVLPRW-PMOBDAJTSA-N

Compound name

(3R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-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]+	365.23226	182.9
[M+Na]+	387.21420	190.9
[M-H]-	363.21770	184.0
[M+NH4]+	382.25880	193.6
[M+K]+	403.18814	188.7
[M+H-H2O]+	347.22224	182.3
[M+HCOO]-	409.22318	196.2
[M+CH3COO]-	423.23883	210.6
[M+Na-2H]-	385.19965	179.2
[M]+	364.22443	180.9
[M]-	364.22553	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.23226

182.9

[M+Na]+

387.21420

190.9

[M-H]-

363.21770

184.0

[M+NH4]+

382.25880

193.6

[M+K]+

403.18814

188.7

[M+H-H2O]+

347.22224

182.3

[M+HCOO]-

409.22318

196.2

[M+CH3COO]-

423.23883

210.6

[M+Na-2H]-

385.19965

179.2

[M]+

364.22443

180.9

[M]-

364.22553

180.9

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

Galbonolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe