CID 14047909

Einecs 285-495-3

Structural Information

Molecular Formula
C47H70N6O10S
SMILES
CCCCCCCCCCCCCCCCCCN(C)S(=O)(=O)C1=C(C=C(C(=C1)OCC)NC(=O)C(C(=O)C2=C(C=C(C=C2)OC)OC)N3C=NC4=C3C(=O)N(C(=O)N4C)C)OCC
InChI
InChI=1S/C47H70N6O10S/c1-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-50(4)64(58,59)40-32-38(62-10-2)36(31-39(40)63-11-3)49-45(55)41(43(54)35-28-27-34(60-7)30-37(35)61-8)53-33-48-44-42(53)46(56)52(6)47(57)51(44)5/h27-28,30-33,41H,9-26,29H2,1-8H3,(H,49,55)
InChIKey
CQLSRQUODDPRRK-UHFFFAOYSA-N
Compound name
N-[2,5-diethoxy-4-[methyl(octadecyl)sulfamoyl]phenyl]-3-(2,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

910.4874 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.49468 286.3
[M+Na]+ 933.47662 295.8
[M-H]- 909.48012 284.9
[M+NH4]+ 928.52122 304.3
[M+K]+ 949.45056 310.5
[M+H-H2O]+ 893.48466 302.1
[M+HCOO]- 955.48560 289.9
[M+CH3COO]- 969.50125 323.9
[M+Na-2H]- 931.46207 298.8
[M]+ 910.48685 315.5
[M]- 910.48795 315.5
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.