CID 71524396

Cryptobeilic acid d

Structural Information

Molecular Formula
C20H28O2
SMILES
CCCCCC[C@H]1[C@@H]2C[C@H]3C=C[C@H]([C@H]4[C@@H]3[C@@H]2[C@@H]1C=C4)C(=O)O
InChI
InChI=1S/C20H28O2/c1-2-3-4-5-6-13-14-9-10-15-16(20(21)22)8-7-12-11-17(13)19(14)18(12)15/h7-10,12-19H,2-6,11H2,1H3,(H,21,22)/t12-,13-,14-,15+,16-,17+,18-,19-/m1/s1
InChIKey
XEQNTXMZKIDUJA-AQCKIFKESA-N
Compound name
(1S,2S,3R,6R,7R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.20892 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 177.0
[M+Na]+ 323.19814 180.1
[M-H]- 299.20164 179.1
[M+NH4]+ 318.24274 190.5
[M+K]+ 339.17208 178.1
[M+H-H2O]+ 283.20618 166.6
[M+HCOO]- 345.20712 188.3
[M+CH3COO]- 359.22277 211.8
[M+Na-2H]- 321.18359 176.0
[M]+ 300.20837 186.1
[M]- 300.20947 186.1
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.