CID 197229

Vinigrol

Structural Information

Molecular Formula
C20H34O3
SMILES
C[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@]3([C@H]1C=C([C@H]([C@H]23)O)CO)O)C)C(C)C
InChI
InChI=1S/C20H34O3/c1-11(2)15-7-5-12(3)17-9-14(10-21)19(22)18-16(15)8-6-13(4)20(17,18)23/h9,11-13,15-19,21-23H,5-8,10H2,1-4H3/t12-,13+,15-,16+,17-,18-,19+,20-/m0/s1
InChIKey
UADXIAKXDDMQEN-PEOWTYOISA-N
Compound name
(1S,2R,5R,6S,9S,10R,13S,14S)-12-(hydroxymethyl)-2,9-dimethyl-6-propan-2-yltricyclo[8.4.0.05,14]tetradec-11-ene-1,13-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

56
Patents

322.2508 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.25808 186.0
[M+Na]+ 345.24002 189.5
[M-H]- 321.24352 185.7
[M+NH4]+ 340.28462 193.7
[M+K]+ 361.21396 188.2
[M+H-H2O]+ 305.24806 182.3
[M+HCOO]- 367.24900 188.4
[M+CH3COO]- 381.26465 233.8
[M+Na-2H]- 343.22547 181.2
[M]+ 322.25025 183.4
[M]- 322.25135 183.4
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.