CID 11325231

Sclerophytin a

Structural Information

Molecular Formula
C20H34O4
SMILES
CC(C)[C@H]1CCC(=C)[C@H]2[C@@H]1[C@@H]3[C@](CC[C@@H]([C@@](C[C@H]2O3)(C)O)O)(C)O
InChI
InChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h11,13-18,21-23H,3,6-10H2,1-2,4-5H3/t13-,14-,15+,16-,17-,18-,19-,20+/m1/s1
InChIKey
BEAXQAULPSVWQY-QXXRKKQISA-N
Compound name
(1R,2R,6R,7R,8R,9R,12S,13S)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12,13-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

7
Patents

338.2457 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.25298 206.8
[M+Na]+ 361.23492 207.2
[M-H]- 337.23842 206.1
[M+NH4]+ 356.27952 206.3
[M+K]+ 377.20886 205.5
[M+H-H2O]+ 321.24296 197.8
[M+HCOO]- 383.24390 206.7
[M+CH3COO]- 397.25955 207.0
[M+Na-2H]- 359.22037 207.4
[M]+ 338.24515 206.3
[M]- 338.24625 206.3
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

No patent data available for this compound.