CID 3017265

61526-69-0

Structural Information

Molecular Formula
C40H52ClN5O7
SMILES
CCCCCCCCCCCCCCCCOC(=O)C1=C(C(=C(C=C1)Cl)C(=O)C(C(=O)C2=CC=C(C=C2)OC)N3C=NC4=C3C(=O)N(C(=O)N4C)C)N
InChI
InChI=1S/C40H52ClN5O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-53-39(50)29-23-24-30(41)31(32(29)42)36(48)33(35(47)27-19-21-28(52-4)22-20-27)46-26-43-37-34(46)38(49)45(3)40(51)44(37)2/h19-24,26,33H,5-18,25,42H2,1-4H3
InChIKey
OFKODGKYJDOSSO-UHFFFAOYSA-N
Compound name
hexadecyl 2-amino-4-chloro-3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.3555 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.36278 282.2
[M+Na]+ 772.34472 285.3
[M-H]- 748.34822 286.9
[M+NH4]+ 767.38932 276.2
[M+K]+ 788.31866 279.1
[M+H-H2O]+ 732.35276 268.9
[M+HCOO]- 794.35370 288.8
[M+CH3COO]- 808.36935 292.5
[M+Na-2H]- 770.33017 271.4
[M]+ 749.35495 297.5
[M]- 749.35605 297.5
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.