CID 3015928

37672-74-5

Structural Information

Molecular Formula
C37H30ClN5O7
SMILES
C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)N(CCOC(=O)C3=CC=CC=C3)CCOC(=O)C4=CC=CC=C4)N=NC5=C(C=C(C=C5)[N+](=O)[O-])Cl
InChI
InChI=1S/C37H30ClN5O7/c38-31-24-30(43(47)48)17-18-32(31)40-41-33-19-16-29(25-34(33)39-35(44)26-10-4-1-5-11-26)42(20-22-49-36(45)27-12-6-2-7-13-27)21-23-50-37(46)28-14-8-3-9-15-28/h1-19,24-25H,20-23H2,(H,39,44)
InChIKey
UOKZHDSGFCVZLD-UHFFFAOYSA-N
Compound name
2-[3-benzamido-N-(2-benzoyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.18335 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.19063 262.6
[M+Na]+ 714.17257 259.0
[M-H]- 690.17607 278.2
[M+NH4]+ 709.21717 258.5
[M+K]+ 730.14651 253.2
[M+H-H2O]+ 674.18061 250.6
[M+HCOO]- 736.18155 283.0
[M+CH3COO]- 750.19720 279.7
[M+Na-2H]- 712.15802 264.7
[M]+ 691.18280 267.0
[M]- 691.18390 267.0
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.