CID 11140833

(-)-neoverrucosan-5beta-ol

Structural Information

Molecular Formula
C20H34O
SMILES
CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3[C@@H]4C[C@@]4([C@@H](C[C@@]3(CC2)C)O)C)C
InChI
InChI=1S/C20H34O/c1-12(2)13-6-7-18(3)8-9-19(4)11-15(21)20(5)10-14(20)17(19)16(13)18/h12-17,21H,6-11H2,1-5H3/t13-,14-,15+,16+,17+,18+,19-,20-/m0/s1
InChIKey
JXDKJHNZVVRXON-ROJCJYFNSA-N
Compound name
(1R,2R,3S,6R,9S,11R,12S,14S)-6,9,12-trimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecan-11-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.26096 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.26824 174.3
[M+Na]+ 313.25018 182.1
[M-H]- 289.25368 178.5
[M+NH4]+ 308.29478 195.1
[M+K]+ 329.22412 177.8
[M+H-H2O]+ 273.25822 170.6
[M+HCOO]- 335.25916 182.4
[M+CH3COO]- 349.27481 183.8
[M+Na-2H]- 311.23563 174.7
[M]+ 290.26041 173.2
[M]- 290.26151 173.2
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.