CID 371536

Nsc645857

Structural Information

Molecular Formula
C42H62N8O12
SMILES
CN1C(=O)C(=CN(C1=O)CC=C)C(=O)NC(=O)NCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCNC(=O)NC(=O)C2=CN(C(=O)N(C2=O)C)CC=C
InChI
InChI=1S/C42H62N8O12/c1-5-25-49-29-31(37(55)47(3)41(49)59)35(53)45-39(57)43-23-17-13-19-27-61-33(51)21-15-11-9-7-8-10-12-16-22-34(52)62-28-20-14-18-24-44-40(58)46-36(54)32-30-50(26-6-2)42(60)48(4)38(32)56/h5-6,29-30H,1-2,7-28H2,3-4H3,(H2,43,45,53,57)(H2,44,46,54,58)
InChIKey
IQIPLOQYKKJSKF-UHFFFAOYSA-N
Compound name
bis[5-[(3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamoylamino]pentyl] dodecanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

870.4487 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.45598 284.8
[M+Na]+ 893.43792 285.2
[M-H]- 869.44142 279.9
[M+NH4]+ 888.48252 283.8
[M+K]+ 909.41186 269.1
[M+H-H2O]+ 853.44596 264.4
[M+HCOO]- 915.44690 284.5
[M+CH3COO]- 929.46255 320.3
[M+Na-2H]- 891.42337 302.9
[M]+ 870.44815 303.8
[M]- 870.44925 303.8
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.