CID 10985333

121246-28-4

Structural Information

Molecular Formula
C42H63N9
SMILES
CC(C)CCC(C)NC1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)NC(C)CCC(C)C)NC4=CC=C(C=C4)NC(C)CCC(C)C
InChI
InChI=1S/C42H63N9/c1-28(2)10-13-31(7)43-34-16-22-37(23-17-34)46-40-49-41(47-38-24-18-35(19-25-38)44-32(8)14-11-29(3)4)51-42(50-40)48-39-26-20-36(21-27-39)45-33(9)15-12-30(5)6/h16-33,43-45H,10-15H2,1-9H3,(H3,46,47,48,49,50,51)
InChIKey
BONQQGMOTXODRC-UHFFFAOYSA-N
Compound name
2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

39
Patents

693.5206 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.52788 280.5
[M+Na]+ 716.50982 287.4
[M+NH4]+ 711.55442 282.0
[M+K]+ 732.48376 280.0
[M-H]- 692.51332 289.1
[M+Na-2H]- 714.49527 286.5
[M]+ 693.52005 283.4
[M]- 693.52115 283.4
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

patents stripe