CID 3450

Triethylgallamine

Structural Information

Molecular Formula
C30H60N3O3
SMILES
CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC
InChI
InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3
InChIKey
OZLPUNFFCJDMJD-UHFFFAOYSA-N
Compound name
2-[2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1481
References

1918
Patents

510.46347 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.470746 271.0
[M+Na]+ 533.452688 279.0
[M-H]- 509.456194 270.2
[M+NH4]+ 528.497293 274.9
[M+K]+ 549.426628 270.8
[M+H-H2O]+ 493.460730 254.1
[M+HCOO]- 555.461671 297.7
[M+CH3COO]- 569.477321 246.0
[M+Na-2H]- 531.438136 256.8
[M]+ 510.46292142 269.0
[M]- 510.46401858 269.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe