PubChemLite - 60711-74-2 (C53H85N2O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C53H85N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3/q+1

InChIKey

OVZNYHIJJRAIQL-UHFFFAOYSA-N

Compound name

3-octadecyl-2-[3-(3-octadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	782.66841	320.3
[M+Na]+	804.65035	330.6
[M+NH4]+	799.69495	323.4
[M+K]+	820.62429	318.8
[M-H]-	780.65385	326.5
[M+Na-2H]-	802.63580	317.0
[M]+	781.66058	323.8
[M]-	781.66168	323.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

782.66841

320.3

[M+Na]+

804.65035

330.6

[M+NH4]+

799.69495

323.4

[M+K]+

820.62429

318.8

[M-H]-

780.65385

326.5

[M+Na-2H]-

802.63580

317.0

[M]+

781.66058

323.8

[M]-

781.66168

323.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

60711-74-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe