CID 6476210

[2-[2-nitro-4-[(z)-(5-oxo-2-phenyl-oxazol-4-ylidene)methyl]phenoxy]-4-[(z)-(5-oxo-2-phenyl-oxazol-4-ylidene)methyl]phenyl] acetate

Structural Information

Molecular Formula
C34H21N3O9
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=C\2/C(=O)OC(=N2)C3=CC=CC=C3)OC4=C(C=C(C=C4)/C=C\5/C(=O)OC(=N5)C6=CC=CC=C6)[N+](=O)[O-]
InChI
InChI=1S/C34H21N3O9/c1-20(38)43-29-15-13-22(17-26-34(40)46-32(36-26)24-10-6-3-7-11-24)19-30(29)44-28-14-12-21(18-27(28)37(41)42)16-25-33(39)45-31(35-25)23-8-4-2-5-9-23/h2-19H,1H3/b25-16-,26-17-
InChIKey
LFRMEOJSXGAPJG-XPKSCPAASA-N
Compound name
[2-[2-nitro-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

615.1278 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.13508 245.4
[M+Na]+ 638.11702 247.8
[M-H]- 614.12052 263.4
[M+NH4]+ 633.16162 241.9
[M+K]+ 654.09096 241.4
[M+H-H2O]+ 598.12506 236.6
[M+HCOO]- 660.12600 262.1
[M+CH3COO]- 674.14165 253.4
[M+Na-2H]- 636.10247 242.0
[M]+ 615.12725 247.0
[M]- 615.12835 247.0
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.