CID 3836240

4,4-bis-(4-hydroxy-3-nitrophenyl)-valeric 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 180.9
[M+Na]+ 399.07989 183.9
[M-H]- 375.08339 183.8
[M+NH4]+ 394.12449 188.2
[M+K]+ 415.05383 173.0
[M+H-H2O]+ 359.08793 182.1
[M+HCOO]- 421.08887 199.2
[M+CH3COO]- 435.10452 199.5
[M+Na-2H]- 397.06534 187.7
[M]+ 376.09012 177.7
[M]- 376.09122 177.7
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