CID 131751512

30390-08-0

Structural Information

Molecular Formula
C22H26O7
SMILES
CCCC1=CC(=O)OC2=C1C3=C(C4C(O3)C(OO4)(C)C)C(=C2C(=O)CC(C)C)O
InChI
InChI=1S/C22H26O7/c1-6-7-11-9-13(24)26-18-14(11)19-16(17(25)15(18)12(23)8-10(2)3)20-21(27-19)22(4,5)29-28-20/h9-10,20-21,25H,6-8H2,1-5H3
InChIKey
HXNFGNDKYRUBRV-UHFFFAOYSA-N
Compound name
9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,8-tetraen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.16785 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17513 191.9
[M+Na]+ 425.15707 202.6
[M+NH4]+ 420.20167 198.8
[M+K]+ 441.13101 201.6
[M-H]- 401.16057 196.9
[M+Na-2H]- 423.14252 189.5
[M]+ 402.16730 195.0
[M]- 402.16840 195.0
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.