CID 213199

Gallamine acetylenique [french]

Structural Information

Molecular Formula
C36H60N3O3
SMILES
CC[N+](CC)(CC)CC#CCOC1=C(C(=CC=C1)OCC#CC[N+](CC)(CC)CC)OCC#CC[N+](CC)(CC)CC
InChI
InChI=1S/C36H60N3O3/c1-10-37(11-2,12-3)28-19-22-31-40-34-26-25-27-35(41-32-23-20-29-38(13-4,14-5)15-6)36(34)42-33-24-21-30-39(16-7,17-8)18-9/h25-27H,10-18,28-33H2,1-9H3/q+3
InChIKey
ZXFFCUNODCPRLK-UHFFFAOYSA-N
Compound name
4-[2,3-bis[4-(triethylazaniumyl)but-2-ynoxy]phenoxy]but-2-ynyl-triethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.46344 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.47072 313.6
[M+Na]+ 605.45266 316.2
[M-H]- 581.45616 313.1
[M+NH4]+ 600.49726 315.3
[M+K]+ 621.42660 314.5
[M+H-H2O]+ 565.46070 208.2
[M+HCOO]- 627.46164 323.8
[M+CH3COO]- 641.47729 254.5
[M+Na-2H]- 603.43811 310.0
[M]+ 582.46289 312.9
[M]- 582.46399 312.9
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.