CID 6475983

Galbonolide b

Structural Information

Molecular Formula
C21H32O5
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

compound 2d structure
1
Annotation Hits

9
References

1
Patents

364.22498 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.