CID 117764

26239-45-2

Structural Information

Molecular Formula
C29H32ClN7O10S
SMILES
CC(=O)OCCN(CCOC(=O)C)C1=CC(=C(C=C1)N=NC2=CC(=C(C=C2OC)N=NC3=C(C=C(C=C3)[N+](=O)[O-])Cl)OC)NS(=O)(=O)C
InChI
InChI=1S/C29H32ClN7O10S/c1-18(38)46-12-10-36(11-13-47-19(2)39)20-6-9-24(25(15-20)35-48(5,42)43)32-34-27-17-28(44-3)26(16-29(27)45-4)33-31-23-8-7-21(37(40)41)14-22(23)30/h6-9,14-17,35H,10-13H2,1-5H3
InChIKey
MXOIXRKMHNYNKI-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-4-[[4-[(2-chloro-4-nitrophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-3-(methanesulfonamido)anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.162 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.16928 261.9
[M+Na]+ 728.15122 260.5
[M-H]- 704.15472 275.8
[M+NH4]+ 723.19582 274.7
[M+K]+ 744.12516 258.0
[M+H-H2O]+ 688.15926 252.6
[M+HCOO]- 750.16020 275.8
[M+CH3COO]- 764.17585 290.6
[M+Na-2H]- 726.13667 267.7
[M]+ 705.16145 275.5
[M]- 705.16255 275.5
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.