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]+ 315.22783 166.4
[M+Na]+ 337.20977 171.2
[M-H]- 313.21327 172.9
[M+NH4]+ 332.25437 182.2
[M+K]+ 353.18371 161.4
[M+H-H2O]+ 297.21781 166.3
[M+HCOO]- 359.21875 185.9
[M+CH3COO]- 373.23440 205.1
[M+Na-2H]- 335.19522 174.4
[M]+ 314.22000 167.6
[M]- 314.22110 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.