CID 214141

Picrotin monoacetate

Structural Information

Molecular Formula
C17H20O8
SMILES
CC(=O)OC(C)(C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C
InChI
InChI=1S/C17H20O8/c1-6(18)24-14(2,3)8-9-12(19)22-10(8)11-15(4)16(9,21)5-7-17(15,25-7)13(20)23-11/h7-11,21H,5H2,1-4H3
InChIKey
BTXQYZVMAHRZAF-UHFFFAOYSA-N
Compound name
2-(1-hydroxy-13-methyl-6,11-dioxo-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecan-14-yl)propan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1158 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.12308 169.3
[M+Na]+ 375.10502 179.8
[M-H]- 351.10852 175.6
[M+NH4]+ 370.14962 187.8
[M+K]+ 391.07896 179.8
[M+H-H2O]+ 335.11306 171.9
[M+HCOO]- 397.11400 175.1
[M+CH3COO]- 411.12965 214.9
[M+Na-2H]- 373.09047 176.2
[M]+ 352.11525 181.5
[M]- 352.11635 181.5
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.