CID 25084009

Chromolaevanedione

Structural Information

Molecular Formula
C14H22O2
SMILES
CC(C)[C@H](CCC(=O)C)[C@H]1[C@H]2[C@@H]1C(=O)CC2
InChI
InChI=1S/C14H22O2/c1-8(2)10(5-4-9(3)15)13-11-6-7-12(16)14(11)13/h8,10-11,13-14H,4-7H2,1-3H3/t10-,11-,13-,14+/m0/s1
InChIKey
GDQRIBRXZMXMRL-AUZPSNTRSA-N
Compound name
(1S,5S,6S)-6-[(3S)-2-methyl-6-oxoheptan-3-yl]bicyclo[3.1.0]hexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

222.16199 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.169266 152.6
[M+Na]+ 245.151208 160.4
[M-H]- 221.154714 157.5
[M+NH4]+ 240.195813 169.1
[M+K]+ 261.125148 156.9
[M+H-H2O]+ 205.159250 147.5
[M+HCOO]- 267.160191 170.8
[M+CH3COO]- 281.175841 197.1
[M+Na-2H]- 243.136656 151.4
[M]+ 222.16144142 156.4
[M]- 222.16253858 156.4
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

No patent data available for this compound.