CID 45359746

Compound np-007632

Structural Information

Molecular Formula
C20H32O3
SMILES
C[C@]12CCC[C@](C1CCC34C2CCC(C3)C(C4)CO)(C)C(=O)O
InChI
InChI=1S/C20H32O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h13-16,21H,3-12H2,1-2H3,(H,22,23)/t13?,14?,15?,16?,18-,19-,20?/m0/s1
InChIKey
HHAMKMUMKLXDFQ-KFRFNOKNSA-N
Compound name
(5S,9R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

320.23514 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.242416 181.9
[M+Na]+ 343.224358 185.4
[M-H]- 319.227864 182.3
[M+NH4]+ 338.268963 205.3
[M+K]+ 359.198298 179.9
[M+H-H2O]+ 303.232400 176.4
[M+HCOO]- 365.233341 187.3
[M+CH3COO]- 379.248991 189.3
[M+Na-2H]- 341.209806 182.1
[M]+ 320.23459142 174.4
[M]- 320.23568858 174.4
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.