CID 71597936

Dihydroxy-(1-hydroxy-1-methyl-ethyl)-methyl-(3-methylbut-2-enyl)[?]one

Structural Information

Molecular Formula
C25H28O5
SMILES
CC1=CC(=C2C3=C1OCC(C3C4=C(C2=O)C(=C(C=C4)CC=C(C)C)O)C(C)(C)O)O
InChI
InChI=1S/C25H28O5/c1-12(2)6-7-14-8-9-15-18-16(25(4,5)29)11-30-24-13(3)10-17(26)20(21(18)24)23(28)19(15)22(14)27/h6,8-10,16,18,26-27,29H,7,11H2,1-5H3
InChIKey
POPMLUXJVYVIMM-UHFFFAOYSA-N
Compound name
6,10-dihydroxy-16-(2-hydroxypropan-2-yl)-12-methyl-5-(3-methylbut-2-enyl)-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.19366 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.20094 201.4
[M+Na]+ 431.18288 208.2
[M-H]- 407.18638 203.4
[M+NH4]+ 426.22748 212.7
[M+K]+ 447.15682 204.2
[M+H-H2O]+ 391.19092 194.6
[M+HCOO]- 453.19186 207.9
[M+CH3COO]- 467.20751 228.1
[M+Na-2H]- 429.16833 202.0
[M]+ 408.19311 203.5
[M]- 408.19421 203.5
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.