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]+ 293.113206 165.1
[M+Na]+ 315.095148 170.5
[M-H]- 291.098654 161.6
[M+NH4]+ 310.139753 178.5
[M+K]+ 331.069088 166.4
[M+H-H2O]+ 275.103190 158.4
[M+HCOO]- 337.104131 172.2
[M+CH3COO]- 351.119781 193.5
[M+Na-2H]- 313.080596 168.4
[M]+ 292.10538142 158.6
[M]- 292.10647858 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.