CID 131751884

Hovenolactone

Structural Information

Molecular Formula
C30H48O5
SMILES
CC(=C[C@@H](C[C@]1([C@@H](O1)[C@H]2CCC3[C@]4(CC[C@@H](C(C4CC[C@]3([C@]25CC(=O)OC5)C)(C)C)O)C)C)O)C
InChI
InChI=1S/C30H48O5/c1-18(2)14-19(31)15-29(7)25(35-29)20-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)30(20)16-24(33)34-17-30/h14,19-23,25,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21?,22?,23-,25-,27-,28+,29-,30-/m0/s1
InChIKey
NICHEDAQBKUSBN-XNHBMLHPSA-N
Compound name
(1S,2S,4bR,7S,10aR)-7-hydroxy-2-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-enyl]-3-methyloxiran-2-yl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

488.3502 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.357476 211.5
[M+Na]+ 511.339418 216.5
[M-H]- 487.342924 218.1
[M+NH4]+ 506.384023 223.9
[M+K]+ 527.313358 216.8
[M+H-H2O]+ 471.347460 209.0
[M+HCOO]- 533.348401 209.5
[M+CH3COO]- 547.364051 239.6
[M+Na-2H]- 509.324866 209.0
[M]+ 488.34965142 211.8
[M]- 488.35074858 211.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe