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 189.3
[M+Na]+ 437.19344 199.5
[M-H]- 413.19694 197.4
[M+NH4]+ 432.23804 207.3
[M+K]+ 453.16738 199.7
[M+H-H2O]+ 397.20148 186.3
[M+HCOO]- 459.20242 191.4
[M+CH3COO]- 473.21807 198.6
[M+Na-2H]- 435.17889 193.4
[M]+ 414.20367 196.2
[M]- 414.20477 196.2
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.