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]+ 489.35748 206.3
[M+Na]+ 511.33942 214.0
[M-H]- 487.34292 214.5
[M+NH4]+ 506.38402 221.0
[M+K]+ 527.31336 212.4
[M+H-H2O]+ 471.34746 204.9
[M+HCOO]- 533.34840 204.5
[M+CH3COO]- 547.36405 213.2
[M+Na-2H]- 509.32487 203.6
[M]+ 488.34965 207.7
[M]- 488.35075 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.