CID 124059

3-deoxycaryoptinol

Structural Information

Molecular Formula
C24H34O7
SMILES
C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3CC4C=COC4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C
InChI
InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17?,18-,19+,20+,21?,22+,23+,24+/m1/s1
InChIKey
CNIWQELMLPUFOS-OPVWAJEHSA-N
Compound name
[(4R,4aR,5S,7R,8S,8aR)-8-[(5S)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.23044 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.23772 197.4
[M+Na]+ 457.21966 203.7
[M-H]- 433.22316 208.3
[M+NH4]+ 452.26426 209.6
[M+K]+ 473.19360 205.7
[M+H-H2O]+ 417.22770 195.1
[M+HCOO]- 479.22864 203.7
[M+CH3COO]- 493.24429 228.3
[M+Na-2H]- 455.20511 197.1
[M]+ 434.22989 203.5
[M]- 434.23099 203.5
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.