CID 131751609

(14s)-14,15-dihydroxy-8(17),13(16)-labdadien-19-oic acid

Structural Information

Molecular Formula
C20H32O4
SMILES
CC12CCCC(C1CCC(=C)C2CCC(=C)C(CO)O)(C)C(=O)O
InChI
InChI=1S/C20H32O4/c1-13-7-9-17-19(3,10-5-11-20(17,4)18(23)24)15(13)8-6-14(2)16(22)12-21/h15-17,21-22H,1-2,5-12H2,3-4H3,(H,23,24)
InChIKey
SHHPWUDUFQJUTF-UHFFFAOYSA-N
Compound name
5-(4,5-dihydroxy-3-methylidenepentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.23007 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.237346 182.6
[M+Na]+ 359.219288 185.0
[M-H]- 335.222794 180.9
[M+NH4]+ 354.263893 199.0
[M+K]+ 375.193228 181.0
[M+H-H2O]+ 319.227330 178.9
[M+HCOO]- 381.228271 189.6
[M+CH3COO]- 395.243921 207.9
[M+Na-2H]- 357.204736 179.3
[M]+ 336.22952142 176.4
[M]- 336.23061858 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.