PubChemLite - 41945-72-6 (C33H36O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)OCC(COC2=CC=CC=C2)O)C3=CC=C(C=C3)OCC(COC4=CC=CC=C4)O

InChI

InChI=1S/C33H36O6/c1-33(2,25-13-17-31(18-14-25)38-23-27(34)21-36-29-9-5-3-6-10-29)26-15-19-32(20-16-26)39-24-28(35)22-37-30-11-7-4-8-12-30/h3-20,27-28,34-35H,21-24H2,1-2H3

InChIKey

NDNKKBFJVPZPRQ-UHFFFAOYSA-N

Compound name

1-[4-[2-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol

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]+	529.25844	230.8
[M+Na]+	551.24038	230.4
[M-H]-	527.24388	238.6
[M+NH4]+	546.28498	232.7
[M+K]+	567.21432	226.6
[M+H-H2O]+	511.24842	218.1
[M+HCOO]-	573.24936	244.9
[M+CH3COO]-	587.26501	241.8
[M+Na-2H]-	549.22583	230.3
[M]+	528.25061	233.8
[M]-	528.25171	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.25844

230.8

[M+Na]+

551.24038

230.4

[M-H]-

527.24388

238.6

[M+NH4]+

546.28498

232.7

[M+K]+

567.21432

226.6

[M+H-H2O]+

511.24842

218.1

[M+HCOO]-

573.24936

244.9

[M+CH3COO]-

587.26501

241.8

[M+Na-2H]-

549.22583

230.3

[M]+

528.25061

233.8

[M]-

528.25171

233.8

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

41945-72-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe