CID 119058147

(1r,6r)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate

Structural Information

Molecular Formula
C14H14N2O4
SMILES
C1C=C[C@H]([C@H]2C1=NC3=C(N2)CC=C[C@H]3C(=O)O)C(=O)O
InChI
InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-4,7-8,11,16H,5-6H2,(H,17,18)(H,19,20)/t7-,8-,11+/m1/s1
InChIKey
MUDZFKKAMBPIJZ-XLDPMVHQSA-N
Compound name
(1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

274.09537 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.102646 159.6
[M+Na]+ 297.084588 165.5
[M-H]- 273.088094 157.7
[M+NH4]+ 292.129193 172.6
[M+K]+ 313.058528 161.0
[M+H-H2O]+ 257.092630 152.3
[M+HCOO]- 319.093571 169.6
[M+CH3COO]- 333.109221 193.3
[M+Na-2H]- 295.070036 163.1
[M]+ 274.09482142 154.4
[M]- 274.09591858 154.4
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.