CID 42608237

(-)-2,7-dolabelladiene-6beta,10alpha,18-triol

Structural Information

Molecular Formula
C20H34O3
SMILES
C[C@@H]\1C[C@H](/C=C(/C[C@@H]([C@H]2[C@@H](CC[C@@]2(/C=C1)C)C(C)(C)O)O)\C)O
InChI
InChI=1S/C20H34O3/c1-13-6-8-20(5)9-7-16(19(3,4)23)18(20)17(22)12-14(2)11-15(21)10-13/h6,8,11,13,15-18,21-23H,7,9-10,12H2,1-5H3/b8-6+,14-11+/t13-,15+,16+,17-,18+,20-/m0/s1
InChIKey
QWIUMSWXLCXCSM-ZGTRSVAZSA-N
Compound name
(1R,3aR,4E,6R,8R,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-8,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.2508 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.25808 178.9
[M+Na]+ 345.24002 184.5
[M-H]- 321.24352 177.1
[M+NH4]+ 340.28462 194.4
[M+K]+ 361.21396 180.9
[M+H-H2O]+ 305.24806 178.9
[M+HCOO]- 367.24900 189.6
[M+CH3COO]- 381.26465 200.3
[M+Na-2H]- 343.22547 176.8
[M]+ 322.25025 173.0
[M]- 322.25135 173.0
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.