Einecs 269-366-9 (C29H50N6O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H50N6O4/c1-29(2,23-3-7-27(8-4-23)38-21-25(36)19-34(15-11-30)16-12-31)24-5-9-28(10-6-24)39-22-26(37)20-35(17-13-32)18-14-33/h3-10,25-26,36-37H,11-22,30-33H2,1-2H3

InChIKey

FYGFNBBAJLHGHA-UHFFFAOYSA-N

Compound name

1-[bis(2-aminoethyl)amino]-3-[4-[2-[4-[3-[bis(2-aminoethyl)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]+	547.396616	232.4
[M+Na]+	569.378558	227.5
[M-H]-	545.382064	234.6
[M+NH4]+	564.423163	233.8
[M+K]+	585.352498	227.1
[M+H-H2O]+	529.386600	220.8
[M+HCOO]-	591.387541	250.4
[M+CH3COO]-	605.403191	270.2
[M+Na-2H]-	567.364006	227.9
[M]+	546.38879142	231.8
[M]-	546.38988858	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.396616

232.4

[M+Na]+

569.378558

227.5

[M-H]-

545.382064

234.6

[M+NH4]+

564.423163

233.8

[M+K]+

585.352498

227.1

[M+H-H2O]+

529.386600

220.8

[M+HCOO]-

591.387541

250.4

[M+CH3COO]-

605.403191

270.2

[M+Na-2H]-

567.364006

227.9

[M]+

546.38879142

231.8

[M]-

546.38988858

231.8

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

Einecs 269-366-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe