CID 474142

N,n'-bis-{3-[4-(3-methylbutylamino)pyrimidin-2-ylamino]propyl}-terephthalamide

Structural Information

Molecular Formula
C32H48N10O2
SMILES
CC(C)CCNC1=NC(=NC=C1)NCCCNC(=O)C2=CC=C(C=C2)C(=O)NCCCNC3=NC=CC(=N3)NCCC(C)C
InChI
InChI=1S/C32H48N10O2/c1-23(2)11-19-33-27-13-21-39-31(41-27)37-17-5-15-35-29(43)25-7-9-26(10-8-25)30(44)36-16-6-18-38-32-40-22-14-28(42-32)34-20-12-24(3)4/h7-10,13-14,21-24H,5-6,11-12,15-20H2,1-4H3,(H,35,43)(H,36,44)(H2,33,37,39,41)(H2,34,38,40,42)
InChIKey
GCAMJFJHQMWECI-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[3-[[4-(3-methylbutylamino)pyrimidin-2-yl]amino]propyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.3962 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.40348 242.9
[M+Na]+ 627.38542 239.3
[M-H]- 603.38892 246.0
[M+NH4]+ 622.43002 237.6
[M+K]+ 643.35936 234.2
[M+H-H2O]+ 587.39346 228.1
[M+HCOO]- 649.39440 260.3
[M+CH3COO]- 663.41005 279.9
[M+Na-2H]- 625.37087 244.7
[M]+ 604.39565 243.6
[M]- 604.39675 243.6
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.