CID 122723

Mls002694121

Structural Information

Molecular Formula
C20H28O7
SMILES
CC1C2CC(=O)OC3C2(C(C(=O)C1O)C4(C(C3)C(=CC(C4O)O)C)C)CO
InChI
InChI=1S/C20H28O7/c1-8-4-12(22)18(26)19(3)10(8)5-13-20(7-21)11(6-14(23)27-13)9(2)15(24)16(25)17(19)20/h4,9-13,15,17-18,21-22,24,26H,5-7H2,1-3H3
InChIKey
NICGZSVOGGAMTD-UHFFFAOYSA-N
Compound name
3,4,15-trihydroxy-17-(hydroxymethyl)-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-11,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

380.1835 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.19078 187.1
[M+Na]+ 403.17272 193.7
[M-H]- 379.17622 187.0
[M+NH4]+ 398.21732 202.8
[M+K]+ 419.14666 191.0
[M+H-H2O]+ 363.18076 182.0
[M+HCOO]- 425.18170 189.2
[M+CH3COO]- 439.19735 218.3
[M+Na-2H]- 401.15817 188.3
[M]+ 380.18295 184.6
[M]- 380.18405 184.6
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.