CID 171392382

7,8-epoxymelianol

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@@]12CC[C@@H]3[C@]4(CC[C@@H](C([C@@H]4C[C@@H]5[C@@]3([C@]1(CC[C@H]2[C@@H]6C[C@@H](OC6O)[C@H]7C(O7)(C)C)C)O5)(C)C)O)C
InChI
InChI=1S/C30H48O5/c1-25(2)20-15-22-30(34-22)19(27(20,5)11-10-21(25)31)9-12-28(6)17(8-13-29(28,30)7)16-14-18(33-24(16)32)23-26(3,4)35-23/h16-24,31-32H,8-15H2,1-7H3/t16-,17-,18+,19+,20-,21-,22+,23-,24?,27+,28-,29-,30-/m0/s1
InChIKey
FZLGEYYCZBAQHN-MLTWZQFGSA-N
Compound name
(1R,3R,5R,7S,10S,11R,14S,15S,18S)-15-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-6,6,10,14,18-pentamethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.3502 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.35748 195.0
[M+Na]+ 511.33942 200.6
[M-H]- 487.34292 204.1
[M+NH4]+ 506.38402 204.1
[M+K]+ 527.31336 206.1
[M+H-H2O]+ 471.34746 195.1
[M+HCOO]- 533.34840 188.7
[M+CH3COO]- 547.36405 200.6
[M+Na-2H]- 509.32487 193.6
[M]+ 488.34965 200.7
[M]- 488.35075 200.7
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.