PubChemLite - Einecs 269-960-8 (C33H46N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)OCC(CN(CC=C)CC=C)O)C2=CC=C(C=C2)OCC(CN(CC=C)CC=C)O

InChI

InChI=1S/C33H46N2O4/c1-7-19-34(20-8-2)23-29(36)25-38-31-15-11-27(12-16-31)33(5,6)28-13-17-32(18-14-28)39-26-30(37)24-35(21-9-3)22-10-4/h7-18,29-30,36-37H,1-4,19-26H2,5-6H3

InChIKey

QXYMVIAZTSDOLA-UHFFFAOYSA-N

Compound name

1-[bis(prop-2-enyl)amino]-3-[4-[2-[4-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-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]+	535.35304	239.2
[M+Na]+	557.33498	237.1
[M-H]-	533.33848	242.7
[M+NH4]+	552.37958	242.9
[M+K]+	573.30892	232.5
[M+H-H2O]+	517.34302	228.4
[M+HCOO]-	579.34396	254.9
[M+CH3COO]-	593.35961	259.2
[M+Na-2H]-	555.32043	233.4
[M]+	534.34521	243.9
[M]-	534.34631	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.35304

239.2

[M+Na]+

557.33498

237.1

[M-H]-

533.33848

242.7

[M+NH4]+

552.37958

242.9

[M+K]+

573.30892

232.5

[M+H-H2O]+

517.34302

228.4

[M+HCOO]-

579.34396

254.9

[M+CH3COO]-

593.35961

259.2

[M+Na-2H]-

555.32043

233.4

[M]+

534.34521

243.9

[M]-

534.34631

243.9

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

Einecs 269-960-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe