CID 3836240

4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid

Structural Information

Molecular Formula
C17H16N2O8
SMILES
CC(CCC(=O)O)(C1=CC(=C(C=C1)O)[N+](=O)[O-])C2=CC(=C(C=C2)O)[N+](=O)[O-]
InChI
InChI=1S/C17H16N2O8/c1-17(7-6-16(22)23,10-2-4-14(20)12(8-10)18(24)25)11-3-5-15(21)13(9-11)19(26)27/h2-5,8-9,20-21H,6-7H2,1H3,(H,22,23)
InChIKey
VGRYMKZWQBZCPX-UHFFFAOYSA-N
Compound name
4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

376.09067 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.09795 183.5
[M+Na]+ 399.07989 189.6
[M+NH4]+ 394.12449 192.5
[M+K]+ 415.05383 198.3
[M-H]- 375.08339 180.5
[M+Na-2H]- 397.06534 181.5
[M]+ 376.09012 185.8
[M]- 376.09122 185.8
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

patents stripe