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]+ 423.18743 196.6
[M+Na]+ 445.16937 223.8
[M-H]- 421.17287 220.1
[M+NH4]+ 440.21397 218.0
[M+K]+ 461.14331 192.2
[M+H-H2O]+ 405.17741 192.5
[M+HCOO]- 467.17835 214.8
[M+CH3COO]- 481.19400 227.5
[M+Na-2H]- 443.15482 194.7
[M]+ 422.17960 199.6
[M]- 422.18070 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.