CID 71521966

Cryptobeilic acid a

Structural Information

Molecular Formula
C20H28O3
SMILES
CCCCCC[C@H]1[C@@H]2C[C@H]3[C@H](C=C([C@H]4[C@@H]3[C@@H]2[C@@H]1C=C4)C(=O)O)O
InChI
InChI=1S/C20H28O3/c1-2-3-4-5-6-11-12-7-8-13-15(20(22)23)10-17(21)16-9-14(11)18(12)19(13)16/h7-8,10-14,16-19,21H,2-6,9H2,1H3,(H,22,23)/t11-,12-,13+,14+,16+,17+,18-,19+/m1/s1
InChIKey
CFVWGWLCFBEENY-VTUNUVLBSA-N
Compound name
(1S,2S,3R,6R,9R,10R,11S,12S)-2-hexyl-9-hydroxytetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.20386 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 181.1
[M+Na]+ 339.19308 184.2
[M-H]- 315.19658 182.0
[M+NH4]+ 334.23768 193.3
[M+K]+ 355.16702 182.2
[M+H-H2O]+ 299.20112 171.0
[M+HCOO]- 361.20206 190.8
[M+CH3COO]- 375.21771 212.8
[M+Na-2H]- 337.17853 179.1
[M]+ 316.20331 190.2
[M]- 316.20441 190.2
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.