CID 120743

Isoiridomyrmecin

Structural Information

Molecular Formula
C10H16O2
SMILES
C[C@@H]1CC[C@@H]2[C@H]1COC(=O)[C@H]2C
InChI
InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7+,8+,9+/m1/s1
InChIKey
LYEFRAMOOLOUKA-XGEHTFHBSA-N
Compound name
(4S,4aR,7R,7aS)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

215
Patents

168.11504 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.12232 135.5
[M+Na]+ 191.10426 142.9
[M-H]- 167.10776 140.4
[M+NH4]+ 186.14886 158.1
[M+K]+ 207.07820 142.2
[M+H-H2O]+ 151.11230 131.2
[M+HCOO]- 213.11324 154.3
[M+CH3COO]- 227.12889 179.8
[M+Na-2H]- 189.08971 139.0
[M]+ 168.11449 133.5
[M]- 168.11559 133.5
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.