PubChemLite - 71033-08-4 (C35H52O8)

Structural Information

Molecular Formula

SMILES

CCCCOCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(COCCCC)OCC3CO3)OCC4CO4

InChI

InChI=1S/C35H52O8/c1-5-7-17-36-19-31(40-23-33-25-42-33)21-38-29-13-9-27(10-14-29)35(3,4)28-11-15-30(16-12-28)39-22-32(20-37-18-8-6-2)41-24-34-26-43-34/h9-16,31-34H,5-8,17-26H2,1-4H3

InChIKey

OGJYOKDCDJTEGM-UHFFFAOYSA-N

Compound name

2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane

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]+	601.37348	235.5
[M+Na]+	623.35542	235.0
[M-H]-	599.35892	245.5
[M+NH4]+	618.40002	226.8
[M+K]+	639.32936	236.0
[M+H-H2O]+	583.36346	226.0
[M+HCOO]-	645.36440	247.4
[M+CH3COO]-	659.38005	259.6
[M+Na-2H]-	621.34087	232.7
[M]+	600.36565	252.0
[M]-	600.36675	252.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.37348

235.5

[M+Na]+

623.35542

235.0

[M-H]-

599.35892

245.5

[M+NH4]+

618.40002

226.8

[M+K]+

639.32936

236.0

[M+H-H2O]+

583.36346

226.0

[M+HCOO]-

645.36440

247.4

[M+CH3COO]-

659.38005

259.6

[M+Na-2H]-

621.34087

232.7

[M]+

600.36565

252.0

[M]-

600.36675

252.0

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

71033-08-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe