CID 122706148

(1r,5as,6r)-4a-hydroxy-4,5,5a,6,9,10a-hexahydro-1h-phenazine-1,6-dicarboxylic acid

Structural Information

Molecular Formula
C14H16N2O5
SMILES
C1C=C[C@H]([C@H]2C1=NC3[C@@H](C=CCC3(N2)O)C(=O)O)C(=O)O
InChI
InChI=1S/C14H16N2O5/c17-12(18)7-3-1-5-9-10(7)16-14(21)6-2-4-8(13(19)20)11(14)15-9/h1-4,7-8,10-11,16,21H,5-6H2,(H,17,18)(H,19,20)/t7-,8-,10+,11?,14?/m1/s1
InChIKey
IZJBZSNXJLOCHK-VMHMYJSPSA-N
Compound name
(1R,5aS,6R)-4a-hydroxy-4,5,5a,6,9,10a-hexahydro-1H-phenazine-1,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

292.10593 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.11321 165.1
[M+Na]+ 315.09515 170.5
[M-H]- 291.09865 161.6
[M+NH4]+ 310.13975 178.5
[M+K]+ 331.06909 166.4
[M+H-H2O]+ 275.10319 158.4
[M+HCOO]- 337.10413 172.2
[M+CH3COO]- 351.11978 193.5
[M+Na-2H]- 313.08060 168.4
[M]+ 292.10538 158.6
[M]- 292.10648 158.6
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.