CID 3071591

137866-77-4

Structural Information

Molecular Formula
C16H30N2O4
SMILES
CC(=O)O[C@H]1[C@@H](C=CC(C1OC(=O)C)[N+](C)(C)C)[N+](C)(C)C
InChI
InChI=1S/C16H30N2O4/c1-11(19)21-15-13(17(3,4)5)9-10-14(18(6,7)8)16(15)22-12(2)20/h9-10,13-16H,1-8H3/q+2/t13-,14?,15+,16?/m1/s1
InChIKey
UJKRZTYIIYIZMN-CIDNJEQPSA-N
Compound name
[(1R,6S)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.22055 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.227826 166.4
[M+Na]+ 337.209768 171.2
[M-H]- 313.213274 172.9
[M+NH4]+ 332.254373 182.2
[M+K]+ 353.183708 161.4
[M+H-H2O]+ 297.217810 166.3
[M+HCOO]- 359.218751 185.9
[M+CH3COO]- 373.234401 205.1
[M+Na-2H]- 335.195216 174.4
[M]+ 314.22000142 167.6
[M]- 314.22109858 167.6
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.