CID 369988

Nsc642509

Structural Information

Molecular Formula
C40H46N8O12
SMILES
C1=CC=C(C=C1)CN2C=C(C(=O)NC2=O)C(=O)NC(=O)NCCOC(=O)CCCCCCCCC(=O)OCCNC(=O)NC(=O)C3=CN(C(=O)NC3=O)CC4=CC=CC=C4
InChI
InChI=1S/C40H46N8O12/c49-31(59-21-19-41-37(55)43-33(51)29-25-47(39(57)45-35(29)53)23-27-13-7-5-8-14-27)17-11-3-1-2-4-12-18-32(50)60-22-20-42-38(56)44-34(52)30-26-48(40(58)46-36(30)54)24-28-15-9-6-10-16-28/h5-10,13-16,25-26H,1-4,11-12,17-24H2,(H,45,53,57)(H,46,54,58)(H2,41,43,51,55)(H2,42,44,52,56)
InChIKey
ONZHAAZSUVWXMZ-UHFFFAOYSA-N
Compound name
bis[2-[(1-benzyl-2,4-dioxopyrimidine-5-carbonyl)carbamoylamino]ethyl] decanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.32355 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.33083 267.9
[M+Na]+ 853.31277 270.4
[M-H]- 829.31627 264.2
[M+NH4]+ 848.35737 268.3
[M+K]+ 869.28671 256.2
[M+H-H2O]+ 813.32081 244.9
[M+HCOO]- 875.32175 269.2
[M+CH3COO]- 889.33740 304.7
[M+Na-2H]- 851.29822 285.5
[M]+ 830.32300 294.4
[M]- 830.32410 294.4
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.