CID 3085945

73287-49-7

Structural Information

Molecular Formula
C24H29N5O7
SMILES
CCC(=O)NC1=C(C=CC(=C1)N(CCOC(=O)C)CCOC(=O)C)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C
InChI
InChI=1S/C24H29N5O7/c1-5-24(32)25-23-15-19(28(10-12-35-17(3)30)11-13-36-18(4)31)6-9-22(23)27-26-21-8-7-20(29(33)34)14-16(21)2/h6-9,14-15H,5,10-13H2,1-4H3,(H,25,32)
InChIKey
XDHDLSSOIBXFHJ-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]-3-(propanoylamino)anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.2067 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.21398 219.0
[M+Na]+ 522.19592 219.5
[M-H]- 498.19942 228.5
[M+NH4]+ 517.24052 241.8
[M+K]+ 538.16986 216.3
[M+H-H2O]+ 482.20396 211.6
[M+HCOO]- 544.20490 242.6
[M+CH3COO]- 558.22055 252.4
[M+Na-2H]- 520.18137 220.1
[M]+ 499.20615 225.0
[M]- 499.20725 225.0
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.