CID 109041

Benzoic acid, 4-[[2-(acetylamino)-4-[bis(3-methoxy-3-oxopropyl)amino]phenyl]azo]-, methyl ester

Structural Information

Molecular Formula
C24H28N4O7
SMILES
CC(=O)NC1=C(C=CC(=C1)N(CCC(=O)OC)CCC(=O)OC)N=NC2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C24H28N4O7/c1-16(29)25-21-15-19(28(13-11-22(30)33-2)14-12-23(31)34-3)9-10-20(21)27-26-18-7-5-17(6-8-18)24(32)35-4/h5-10,15H,11-14H2,1-4H3,(H,25,29)
InChIKey
HMRLZWZWXRVZDE-UHFFFAOYSA-N
Compound name
methyl 4-[[2-acetamido-4-[bis(3-methoxy-3-oxopropyl)amino]phenyl]diazenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

484.1958 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.20308 215.3
[M+Na]+ 507.18502 216.9
[M-H]- 483.18852 225.0
[M+NH4]+ 502.22962 222.6
[M+K]+ 523.15896 218.8
[M+H-H2O]+ 467.19306 203.6
[M+HCOO]- 529.19400 241.9
[M+CH3COO]- 543.20965 255.0
[M+Na-2H]- 505.17047 214.1
[M]+ 484.19525 224.4
[M]- 484.19635 224.4
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