CID 3078972

123489-69-0

Structural Information

Molecular Formula
C30H42N2O6
SMILES
C[N+](C)(CC1OCCCO1)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+](C)(C)CC4OCCCO4
InChI
InChI=1S/C30H42N2O6/c1-31(2,21-29-35-15-5-16-36-29)19-27(33)25-11-7-23(8-12-25)24-9-13-26(14-10-24)28(34)20-32(3,4)22-30-37-17-6-18-38-30/h7-14,29-30H,5-6,15-22H2,1-4H3/q+2
InChIKey
MKERTDKHCXSNQX-UHFFFAOYSA-N
Compound name
1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

526.30426 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.31154 230.3
[M+Na]+ 549.29348 226.8
[M-H]- 525.29698 244.3
[M+NH4]+ 544.33808 229.0
[M+K]+ 565.26742 218.6
[M+H-H2O]+ 509.30152 223.8
[M+HCOO]- 571.30246 239.1
[M+CH3COO]- 585.31811 241.5
[M+Na-2H]- 547.27893 237.3
[M]+ 526.30371 227.4
[M]- 526.30481 227.4
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

No patent data available for this compound.