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]+ 489.357476 195.0
[M+Na]+ 511.339418 200.6
[M-H]- 487.342924 204.1
[M+NH4]+ 506.384023 204.1
[M+K]+ 527.313358 206.1
[M+H-H2O]+ 471.347460 195.1
[M+HCOO]- 533.348401 188.7
[M+CH3COO]- 547.364051 200.6
[M+Na-2H]- 509.324866 193.6
[M]+ 488.34965142 200.7
[M]- 488.35074858 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.