CID 5282264

Clavulone i

Structural Information

Molecular Formula
C25H34O7
SMILES
CCCCC/C=C\C[C@@]\1(C=CC(=O)/C1=C/C=C\[C@@H](CCC(=O)OC)OC(=O)C)OC(=O)C
InChI
InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1
InChIKey
QXSYLWTUKSQQCP-NTJQXXRSSA-N
Compound name
methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

17
Patents

446.23044 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.23772 208.3
[M+Na]+ 469.21966 211.3
[M-H]- 445.22316 210.0
[M+NH4]+ 464.26426 218.1
[M+K]+ 485.19360 208.2
[M+H-H2O]+ 429.22770 202.7
[M+HCOO]- 491.22864 220.9
[M+CH3COO]- 505.24429 229.0
[M+Na-2H]- 467.20511 201.7
[M]+ 446.22989 216.7
[M]- 446.23099 216.7
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.