CID 10766762

N-isopentyl-4-[2-[4-(n-isopentylcarbamimidoyl)phenyl]-6-methyl-pyrimidin-4-yl]benzamidine

Structural Information

Molecular Formula
C29H38N6
SMILES
CC1=CC(=NC(=N1)C2=CC=C(C=C2)C(=NCCC(C)C)N)C3=CC=C(C=C3)C(=NCCC(C)C)N
InChI
InChI=1S/C29H38N6/c1-19(2)14-16-32-27(30)23-8-6-22(7-9-23)26-18-21(5)34-29(35-26)25-12-10-24(11-13-25)28(31)33-17-15-20(3)4/h6-13,18-20H,14-17H2,1-5H3,(H2,30,32)(H2,31,33)
InChIKey
HEBLWMIEUFHAPK-UHFFFAOYSA-N
Compound name
N'-(3-methylbutyl)-4-[6-methyl-2-[4-[N'-(3-methylbutyl)carbamimidoyl]phenyl]pyrimidin-4-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.3158 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.32308 224.5
[M+Na]+ 493.30502 226.4
[M-H]- 469.30852 232.3
[M+NH4]+ 488.34962 229.1
[M+K]+ 509.27896 220.5
[M+H-H2O]+ 453.31306 211.5
[M+HCOO]- 515.31400 244.5
[M+CH3COO]- 529.32965 256.6
[M+Na-2H]- 491.29047 221.1
[M]+ 470.31525 223.8
[M]- 470.31635 223.8
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.