CID 27117

15172-75-5

Structural Information

Molecular Formula
C28H42N2O4
SMILES
CC(C)(CO)[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)C(C)(C)CO
InChI
InChI=1S/C28H42N2O4/c1-27(2,19-31)29(5,6)25(33)17-21-9-13-23(14-10-21)24-15-11-22(12-16-24)18-26(34)30(7,8)28(3,4)20-32/h9-16,31-32H,17-20H2,1-8H3/q+2
InChIKey
WURIQRTWEAYZRM-UHFFFAOYSA-N
Compound name
(1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.31445 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.32173 209.7
[M+Na]+ 493.30367 210.7
[M-H]- 469.30717 215.6
[M+NH4]+ 488.34827 216.9
[M+K]+ 509.27761 197.7
[M+H-H2O]+ 453.31171 207.4
[M+HCOO]- 515.31265 222.9
[M+CH3COO]- 529.32830 229.5
[M+Na-2H]- 491.28912 219.1
[M]+ 470.31390 210.0
[M]- 470.31500 210.0
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.