CID 19073908

3,4a,8,8-tetramethyl-4-[(2z)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1h-naphthalene-1,2,3-triol

Structural Information

Molecular Formula
C20H34O3
SMILES
C/C(=C/CC1C2(CCCC(C2C(C(C1(C)O)O)O)(C)C)C)/C=C
InChI
InChI=1S/C20H34O3/c1-7-13(2)9-10-14-19(5)12-8-11-18(3,4)16(19)15(21)17(22)20(14,6)23/h7,9,14-17,21-23H,1,8,10-12H2,2-6H3/b13-9-
InChIKey
JEZOMVOAWYLQAJ-LCYFTJDESA-N
Compound name
3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.2508 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.25808 176.9
[M+Na]+ 345.24002 182.7
[M-H]- 321.24352 176.5
[M+NH4]+ 340.28462 197.0
[M+K]+ 361.21396 177.9
[M+H-H2O]+ 305.24806 174.3
[M+HCOO]- 367.24900 185.6
[M+CH3COO]- 381.26465 206.3
[M+Na-2H]- 343.22547 176.2
[M]+ 322.25025 172.5
[M]- 322.25135 172.5
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.