CID 73081379

12alpha-hydroxy-13,18-dehydroparain

Structural Information

Molecular Formula
C21H28O6
SMILES
CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(=C)C4CC(=O)O3)O)O)C)C)OC
InChI
InChI=1S/C21H28O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9,11-12,14,16-18,23-24H,2,7-8H2,1,3-5H3
InChIKey
CKRHSGZMMGXRKZ-UHFFFAOYSA-N
Compound name
15,16-dihydroxy-4-methoxy-2,6,17-trimethyl-14-methylidene-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.1886 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.195876 184.9
[M+Na]+ 399.177818 192.4
[M-H]- 375.181324 187.5
[M+NH4]+ 394.222423 202.2
[M+K]+ 415.151758 189.6
[M+H-H2O]+ 359.185860 179.1
[M+HCOO]- 421.186801 189.8
[M+CH3COO]- 435.202451 222.0
[M+Na-2H]- 397.163266 186.1
[M]+ 376.18805142 183.7
[M]- 376.18914858 183.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.