CID 100983020

39672-75-8

Structural Information

Molecular Formula
C24H30O6
SMILES
C[C@]12C[C@H]3[C@]4(O3)[C@H]([C@@H]1C[C@@H]5[C@]2(OC(O5)(C)C)C(=O)CO)CCC6=CC(=O)C=C[C@]46C
InChI
InChI=1S/C24H30O6/c1-20(2)28-18-10-16-15-6-5-13-9-14(26)7-8-21(13,3)23(15)19(29-23)11-22(16,4)24(18,30-20)17(27)12-25/h7-9,15-16,18-19,25H,5-6,10-12H2,1-4H3/t15-,16-,18+,19-,21-,22-,23+,24+/m0/s1
InChIKey
LAOLPAAORRPVAA-ZNGCHRITSA-N
Compound name
(1S,3S,5S,6S,10R,12S,13S,21S)-6-(2-hydroxyacetyl)-5,8,8,21-tetramethyl-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-18-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.20422 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.21150 193.7
[M+Na]+ 437.19344 204.0
[M+NH4]+ 432.23804 208.6
[M+K]+ 453.16738 195.6
[M-H]- 413.19694 205.9
[M+Na-2H]- 435.17889 198.5
[M]+ 414.20367 200.7
[M]- 414.20477 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.