CID 371535

Nsc645856

Structural Information

Molecular Formula
C50H66N8O12
SMILES
CN1C(=O)C(=CN(C1=O)CC2=CC=CC=C2)C(=O)NC(=O)NCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCNC(=O)NC(=O)C3=CN(C(=O)N(C3=O)C)CC4=CC=CC=C4
InChI
InChI=1S/C50H66N8O12/c1-55-45(63)39(35-57(49(55)67)33-37-23-13-9-14-24-37)43(61)53-47(65)51-29-19-11-21-31-69-41(59)27-17-7-5-3-4-6-8-18-28-42(60)70-32-22-12-20-30-52-48(66)54-44(62)40-36-58(50(68)56(2)46(40)64)34-38-25-15-10-16-26-38/h9-10,13-16,23-26,35-36H,3-8,11-12,17-22,27-34H2,1-2H3,(H2,51,53,61,65)(H2,52,54,62,66)
InChIKey
JOWCZUMLOPSHKG-UHFFFAOYSA-N
Compound name
bis[5-[(1-benzyl-3-methyl-2,4-dioxopyrimidine-5-carbonyl)carbamoylamino]pentyl] dodecanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

970.48004 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.48732 299.8
[M+Na]+ 993.46926 303.3
[M-H]- 969.47276 297.1
[M+NH4]+ 988.51386 300.5
[M+K]+ 1009.4432 285.6
[M+H-H2O]+ 953.47730 277.0
[M+HCOO]- 1015.4782 300.8
[M+CH3COO]- 1029.4939 334.3
[M+Na-2H]- 991.45471 318.9
[M]+ 970.47949 327.7
[M]- 970.48059 327.7
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.