CID 10588128

12-hydroxy-6-epi-albrassitriol

Structural Information

Molecular Formula
C15H26O4
SMILES
C[C@]12CCCC([C@@H]1[C@@H](C=C([C@@]2(CO)O)CO)O)(C)C
InChI
InChI=1S/C15H26O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,11-12,16-19H,4-6,8-9H2,1-3H3/t11-,12+,14+,15-/m1/s1
InChIKey
HUZKUSWQRONLOJ-PAPYEOQZSA-N
Compound name
(1R,4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

270.1831 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.190376 163.1
[M+Na]+ 293.172318 170.2
[M-H]- 269.175824 162.2
[M+NH4]+ 288.216923 184.5
[M+K]+ 309.146258 166.6
[M+H-H2O]+ 253.180360 160.4
[M+HCOO]- 315.181301 174.2
[M+CH3COO]- 329.196951 190.9
[M+Na-2H]- 291.157766 167.1
[M]+ 270.18255142 159.9
[M]- 270.18364858 159.9
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.