CID 171392383

Isomeliandiol

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@]12CC[C@@H](C([C@@H]1C[C@H]([C@@]3([C@@H]2CC[C@@]4(C3=CC[C@H]4[C@@H]5C[C@@H](OC5O)[C@H]6C(O6)(C)C)C)C)O)(C)C)O
InChI
InChI=1S/C30H48O5/c1-26(2)21-15-23(32)30(7)19-9-8-17(16-14-18(34-25(16)33)24-27(3,4)35-24)28(19,5)12-10-20(30)29(21,6)13-11-22(26)31/h9,16-18,20-25,31-33H,8,10-15H2,1-7H3/t16-,17-,18+,20+,21-,22-,23+,24-,25?,28-,29+,30-/m0/s1
InChIKey
BBEYJDHSMDJTPB-PNMIRTDWSA-N
Compound name
(3S,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.3502 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.357476 206.3
[M+Na]+ 511.339418 214.0
[M-H]- 487.342924 214.5
[M+NH4]+ 506.384023 221.0
[M+K]+ 527.313358 212.4
[M+H-H2O]+ 471.347460 204.9
[M+HCOO]- 533.348401 204.5
[M+CH3COO]- 547.364051 213.2
[M+Na-2H]- 509.324866 203.6
[M]+ 488.34965142 207.7
[M]- 488.35074858 207.7
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.