CID 85362420

O-acetylcyclocalopin a

Structural Information

Molecular Formula
C17H22O7
SMILES
CC1COC(=O)C2C1C3(CC=C(C(=O)C3OC(=O)C)C)C(O2)(C)O
InChI
InChI=1S/C17H22O7/c1-8-5-6-17(14(12(8)19)23-10(3)18)11-9(2)7-22-15(20)13(11)24-16(17,4)21/h5,9,11,13-14,21H,6-7H2,1-4H3
InChIKey
RFOIMKJJHPMORA-UHFFFAOYSA-N
Compound name
(2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

338.13657 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14385 173.6
[M+Na]+ 361.12579 182.1
[M+NH4]+ 356.17039 181.7
[M+K]+ 377.09973 177.9
[M-H]- 337.12929 175.9
[M+Na-2H]- 359.11124 174.8
[M]+ 338.13602 175.4
[M]- 338.13712 175.4
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.