CID 165340160

1064653-31-1

Structural Information

Molecular Formula
C19H26N4O7
SMILES
CCCCC(CC)CNC(=O)C(=C(C)O)N=NC1=CC(=CC(=C1O)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C19H26N4O7/c1-4-6-7-12(5-2)10-20-18(26)16(11(3)24)22-21-15-9-13(23(29)30)8-14(17(15)25)19(27)28/h8-9,12,24-25H,4-7,10H2,1-3H3,(H,20,26)(H,27,28)
InChIKey
KOKXZENCWMCWCT-UHFFFAOYSA-N
Compound name
3-[[1-(2-ethylhexylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-hydroxy-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.18015 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.187426 196.6
[M+Na]+ 445.169368 223.8
[M-H]- 421.172874 220.1
[M+NH4]+ 440.213973 218.0
[M+K]+ 461.143308 192.2
[M+H-H2O]+ 405.177410 192.5
[M+HCOO]- 467.178351 214.8
[M+CH3COO]- 481.194001 227.5
[M+Na-2H]- 443.154816 194.7
[M]+ 422.17960142 199.6
[M]- 422.18069858 199.6
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.