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]+ 377.19588 184.9
[M+Na]+ 399.17782 192.4
[M-H]- 375.18132 187.5
[M+NH4]+ 394.22242 202.2
[M+K]+ 415.15176 189.6
[M+H-H2O]+ 359.18586 179.1
[M+HCOO]- 421.18680 189.8
[M+CH3COO]- 435.20245 222.0
[M+Na-2H]- 397.16327 186.1
[M]+ 376.18805 183.7
[M]- 376.18915 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.