CID 44146777

Einecs 302-834-3

Structural Information

Molecular Formula
C40H54ClN5O7
SMILES
CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)C(C(=O)NC2=CC(=C(C=C2Cl)OC)OC)N3C=NC4=C3C(=O)N(C(=O)N4C)C
InChI
InChI=1S/C40H54ClN5O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-53-29-22-20-28(21-23-29)36(47)34(38(48)43-31-26-33(52-5)32(51-4)25-30(31)41)46-27-42-37-35(46)39(49)45(3)40(50)44(37)2/h20-23,25-27,34H,6-19,24H2,1-5H3,(H,43,48)
InChIKey
VXCAQHXZOMRRMG-UHFFFAOYSA-N
Compound name
N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-(4-hexadecoxyphenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

751.37115 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.37843 283.9
[M+Na]+ 774.36037 287.0
[M-H]- 750.36387 288.8
[M+NH4]+ 769.40497 278.1
[M+K]+ 790.33431 280.8
[M+H-H2O]+ 734.36841 269.8
[M+HCOO]- 796.36935 291.7
[M+CH3COO]- 810.38500 292.3
[M+Na-2H]- 772.34582 274.7
[M]+ 751.37060 301.1
[M]- 751.37170 301.1
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.