CID 467944

Nsc678862

Structural Information

Molecular Formula
C39H54N12O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCCN(C)C)C)NC(=O)[C@@H]3CC3C(=O)NC4=CN(C(=C4)C(=O)NC5=CN(C(=C5)C(=O)NCCCN(C)C)C)C
InChI
InChI=1S/C39H54N12O6/c1-46(2)13-9-11-40-36(54)30-15-26(22-48(30)5)44-38(56)32-17-24(20-50(32)7)42-34(52)28-19-29(28)35(53)43-25-18-33(51(8)21-25)39(57)45-27-16-31(49(6)23-27)37(55)41-12-10-14-47(3)4/h15-18,20-23,28-29H,9-14,19H2,1-8H3,(H,40,54)(H,41,55)(H,42,52)(H,43,53)(H,44,56)(H,45,57)/t28-,29?/m1/s1
InChIKey
NFFWDJNFFLCXBB-FICMROCWSA-N
Compound name
(1R)-1-N,2-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]cyclopropane-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.42896 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.43624 268.9
[M+Na]+ 809.41818 277.2
[M-H]- 785.42168 271.7
[M+NH4]+ 804.46278 273.7
[M+K]+ 825.39212 276.7
[M+H-H2O]+ 769.42622 246.4
[M+HCOO]- 831.42716 273.9
[M+CH3COO]- 845.44281 276.3
[M+Na-2H]- 807.40363 286.0
[M]+ 786.42841 307.5
[M]- 786.42951 307.5
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.