CID 480947

Chembl93319

Structural Information

Molecular Formula
C9H13NO5
SMILES
CC1(O[C@H]2[C@H]3[C@H](C(=NO3)CO)O[C@H]2O1)C
InChI
InChI=1S/C9H13NO5/c1-9(2)13-7-6-5(12-8(7)14-9)4(3-11)10-15-6/h5-8,11H,3H2,1-2H3/t5-,6+,7-,8-/m0/s1
InChIKey
PUAVIHWBWBQURE-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-en-5-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

215.07938 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.08666 141.8
[M+Na]+ 238.06860 151.6
[M-H]- 214.07210 147.5
[M+NH4]+ 233.11320 162.5
[M+K]+ 254.04254 154.3
[M+H-H2O]+ 198.07664 140.8
[M+HCOO]- 260.07758 157.9
[M+CH3COO]- 274.09323 155.9
[M+Na-2H]- 236.05405 147.1
[M]+ 215.07883 147.1
[M]- 215.07993 147.1
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.