CID 516398

(2r,4as,6s,7s,8as,10ar)-1,7-bis(hydroxymethyl)-1,4a-dimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthrene-2,6-diol

Structural Information

Molecular Formula
C18H30O4
SMILES
C[C@]12CC[C@H](C([C@@H]1CC[C@@H]3C2=C[C@@H]([C@@H](C3)CO)O)(C)CO)O
InChI
InChI=1S/C18H30O4/c1-17-6-5-16(22)18(2,10-20)15(17)4-3-11-7-12(9-19)14(21)8-13(11)17/h8,11-12,14-16,19-22H,3-7,9-10H2,1-2H3/t11-,12-,14-,15+,16+,17+,18?/m0/s1
InChIKey
XCMUPVIUNPZOLU-AKTXWISZSA-N
Compound name
(2R,4aS,6S,7S,8aS,10aR)-1,7-bis(hydroxymethyl)-1,4a-dimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthrene-2,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.21442 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22170 176.1
[M+Na]+ 333.20364 181.0
[M-H]- 309.20714 174.8
[M+NH4]+ 328.24824 194.6
[M+K]+ 349.17758 176.2
[M+H-H2O]+ 293.21168 171.4
[M+HCOO]- 355.21262 182.7
[M+CH3COO]- 369.22827 200.1
[M+Na-2H]- 331.18909 177.3
[M]+ 310.21387 169.5
[M]- 310.21497 169.5
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.