CID 480946

Chembl92967

Structural Information

Molecular Formula
C9H11NO5
SMILES
CC1(O[C@H]2[C@H]3[C@H](C(=NO3)C=O)O[C@H]2O1)C
InChI
InChI=1S/C9H11NO5/c1-9(2)13-7-6-5(12-8(7)14-9)4(3-11)10-15-6/h3,5-8H,1-2H3/t5-,6+,7-,8-/m0/s1
InChIKey
FWJHVLRRZPAEMD-YWIQKCBGSA-N
Compound name
(1S,2R,6S,8S)-10,10-dimethyl-3,7,9,11-tetraoxa-4-azatricyclo[6.3.0.02,6]undec-4-ene-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

213.06372 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.07100 140.0
[M+Na]+ 236.05294 150.5
[M-H]- 212.05644 147.1
[M+NH4]+ 231.09754 161.4
[M+K]+ 252.02688 153.5
[M+H-H2O]+ 196.06098 139.0
[M+HCOO]- 258.06192 157.8
[M+CH3COO]- 272.07757 154.9
[M+Na-2H]- 234.03839 145.7
[M]+ 213.06317 146.4
[M]- 213.06427 146.4
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.