CID 102437527

Einecs 277-237-3

Structural Information

Molecular Formula
C35H45N3
SMILES
CN(CC[N+](C)(CC1=CC=CC=C1)CC2=CC=CC=C2)CC[N+](C)(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C35H45N3/c1-36(24-26-37(2,28-32-16-8-4-9-17-32)29-33-18-10-5-11-19-33)25-27-38(3,30-34-20-12-6-13-21-34)31-35-22-14-7-15-23-35/h4-23H,24-31H2,1-3H3/q+2
InChIKey
FSVLGKUOTVWDPK-UHFFFAOYSA-N
Compound name
dibenzyl-[2-[2-[dibenzyl(methyl)azaniumyl]ethyl-methylamino]ethyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

507.36136 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.36864 233.6
[M+Na]+ 530.35058 231.1
[M-H]- 506.35408 246.2
[M+NH4]+ 525.39518 238.6
[M+K]+ 546.32452 214.4
[M+H-H2O]+ 490.35862 224.6
[M+HCOO]- 552.35956 253.9
[M+CH3COO]- 566.37521 246.2
[M+Na-2H]- 528.33603 241.9
[M]+ 507.36081 232.2
[M]- 507.36191 232.2
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.