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]+ 223.16927 152.6
[M+Na]+ 245.15121 160.4
[M-H]- 221.15471 157.5
[M+NH4]+ 240.19581 169.1
[M+K]+ 261.12515 156.9
[M+H-H2O]+ 205.15925 147.5
[M+HCOO]- 267.16019 170.8
[M+CH3COO]- 281.17584 197.1
[M+Na-2H]- 243.13666 151.4
[M]+ 222.16144 156.4
[M]- 222.16254 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.