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]+ 415.211496 189.3
[M+Na]+ 437.193438 199.5
[M-H]- 413.196944 197.4
[M+NH4]+ 432.238043 207.3
[M+K]+ 453.167378 199.7
[M+H-H2O]+ 397.201480 186.3
[M+HCOO]- 459.202421 191.4
[M+CH3COO]- 473.218071 198.6
[M+Na-2H]- 435.178886 193.4
[M]+ 414.20367142 196.2
[M]- 414.20476858 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.