CID 3034426

10391-47-6

Structural Information

Molecular Formula
C19H28O4
SMILES
C[C@@]12C[C@@H](C[C@H]([C@H]1CCC34[C@H]2CC[C@@H](C3)C(=C)[C@@H]4O)C(=O)O)O
InChI
InChI=1S/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14+,15-,16-,18+,19?/m0/s1
InChIKey
YRHWUYVCCPXYMB-YNGCLFHTSA-N
Compound name
(4R,5R,7R,9R,10S,13S,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

320.19876 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.20604 178.0
[M+Na]+ 343.18798 182.2
[M-H]- 319.19148 177.5
[M+NH4]+ 338.23258 199.1
[M+K]+ 359.16192 176.4
[M+H-H2O]+ 303.19602 173.8
[M+HCOO]- 365.19696 182.5
[M+CH3COO]- 379.21261 204.6
[M+Na-2H]- 341.17343 176.8
[M]+ 320.19821 169.7
[M]- 320.19931 169.7
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.