CID 135754229

Einecs 272-153-3

Structural Information

Molecular Formula
C37H48Cl4N4O4
SMILES
CC(C)CCCCCC/C=C/CCCCCCCC(CC(=O)NC1=CC(=C(C=C1)Cl)N=C2CC(=O)N(N2)C3=C(C=C(C=C3Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C37H48Cl4N4O4/c1-25(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-26(37(48)49)20-34(46)42-28-18-19-29(39)32(23-28)43-33-24-35(47)45(44-33)36-30(40)21-27(38)22-31(36)41/h3-4,18-19,21-23,25-26H,5-17,20,24H2,1-2H3,(H,42,46)(H,43,44)(H,48,49)/b4-3+
InChIKey
YATOPWSWDHHXFS-ONEGZZNKSA-N
Compound name
(E)-2-[2-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]anilino]-2-oxoethyl]-18-methylnonadec-10-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.243 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.25028 274.2
[M+Na]+ 775.23222 274.3
[M-H]- 751.23572 274.9
[M+NH4]+ 770.27682 271.2
[M+K]+ 791.20616 265.2
[M+H-H2O]+ 735.24026 264.9
[M+HCOO]- 797.24120 266.5
[M+CH3COO]- 811.25685 283.1
[M+Na-2H]- 773.21767 259.1
[M]+ 752.24245 280.4
[M]- 752.24355 280.4
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.