CID 54702494

Einecs 271-477-2

Structural Information

Molecular Formula
C28H26Cl2N2O8
SMILES
COC1=CC(=C(C=C1NC(=O)/C=C(/O)\C2=CC=C(C=C2)/C(=C\C(=O)NC3=CC(=C(C=C3OC)OC)Cl)/O)Cl)OC
InChI
InChI=1S/C28H26Cl2N2O8/c1-37-23-13-25(39-3)19(9-17(23)29)31-27(35)11-21(33)15-5-7-16(8-6-15)22(34)12-28(36)32-20-10-18(30)24(38-2)14-26(20)40-4/h5-14,33-34H,1-4H3,(H,31,35)(H,32,36)/b21-11+,22-12+
InChIKey
JPJAAQHVKMVJIF-XHQRYOPUSA-N
Compound name
(E)-3-[4-[(E)-3-(5-chloro-2,4-dimethoxyanilino)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxyprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.1066 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.11388 230.4
[M+Na]+ 611.09582 235.2
[M-H]- 587.09932 237.4
[M+NH4]+ 606.14042 233.2
[M+K]+ 627.06976 231.6
[M+H-H2O]+ 571.10386 222.3
[M+HCOO]- 633.10480 239.6
[M+CH3COO]- 647.12045 256.5
[M+Na-2H]- 609.08127 225.0
[M]+ 588.10605 239.8
[M]- 588.10715 239.8
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.