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

216
Patents

168.11504 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.122316 135.5
[M+Na]+ 191.104258 142.9
[M-H]- 167.107764 140.4
[M+NH4]+ 186.148863 158.1
[M+K]+ 207.078198 142.2
[M+H-H2O]+ 151.112300 131.2
[M+HCOO]- 213.113241 154.3
[M+CH3COO]- 227.128891 179.8
[M+Na-2H]- 189.089706 139.0
[M]+ 168.11449142 133.5
[M]- 168.11558858 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

literature stripe

Patent stripe

patents stripe