CID 22568711

Dehydropinifolic acid

Structural Information

Molecular Formula
C20H30O4
SMILES
C/C(=C/C(=O)O)/CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
InChI
InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12-
InChIKey
QYCOHMYDSOZCQD-SEYXRHQNSA-N
Compound name
5-[(Z)-4-carboxy-3-methylbut-3-enyl]-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

3
Patents

334.21442 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 180.2
[M+Na]+ 357.20364 183.4
[M-H]- 333.20714 180.0
[M+NH4]+ 352.24824 197.4
[M+K]+ 373.17758 179.5
[M+H-H2O]+ 317.21168 176.3
[M+HCOO]- 379.21262 189.0
[M+CH3COO]- 393.22827 208.7
[M+Na-2H]- 355.18909 177.5
[M]+ 334.21387 175.0
[M]- 334.21497 175.0
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

patents stripe