CID 24150627

Compound np-003079

Structural Information

Molecular Formula
C21H28O6
SMILES
CC1CC(=O)C2=C(O1)OC3(CCC4(C(C5C(O5)C(=O)C4(C3C2)C)(C)C)O)C
InChI
InChI=1S/C21H28O6/c1-10-8-12(22)11-9-13-19(4,27-17(11)25-10)6-7-21(24)18(2,3)16-14(26-16)15(23)20(13,21)5/h10,13-14,16,24H,6-9H2,1-5H3
InChIKey
UHRCUSBDMVNETF-UHFFFAOYSA-N
Compound name
8-hydroxy-2,7,7,11,15-pentamethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.1886 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.195876 186.4
[M+Na]+ 399.177818 197.1
[M-H]- 375.181324 193.6
[M+NH4]+ 394.222423 200.9
[M+K]+ 415.151758 199.0
[M+H-H2O]+ 359.185860 180.2
[M+HCOO]- 421.186801 188.1
[M+CH3COO]- 435.202451 195.7
[M+Na-2H]- 397.163266 192.9
[M]+ 376.18805142 191.7
[M]- 376.18914858 191.7
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.