PubChemLite - 77713-54-3 (C31H46N2O5)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCOC(=O)C(CC1CCCO1)(CC2=CC=CC3=CC=CC=C32)C(=O)OCCN(CC)CC

InChI

InChI=1S/C31H46N2O5/c1-5-32(6-2)18-21-37-29(34)31(24-27-16-12-20-36-27,30(35)38-22-19-33(7-3)8-4)23-26-15-11-14-25-13-9-10-17-28(25)26/h9-11,13-15,17,27H,5-8,12,16,18-24H2,1-4H3

InChIKey

RIUZJZLIQKUDOP-UHFFFAOYSA-N

Compound name

bis[2-(diethylamino)ethyl] 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate

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]+	527.34798	237.4
[M+Na]+	549.32992	234.7
[M-H]-	525.33342	244.8
[M+NH4]+	544.37452	244.0
[M+K]+	565.30386	234.5
[M+H-H2O]+	509.33796	227.3
[M+HCOO]-	571.33890	253.2
[M+CH3COO]-	585.35455	257.4
[M+Na-2H]-	547.31537	234.0
[M]+	526.34015	244.5
[M]-	526.34125	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.34798

237.4

[M+Na]+

549.32992

234.7

[M-H]-

525.33342

244.8

[M+NH4]+

544.37452

244.0

[M+K]+

565.30386

234.5

[M+H-H2O]+

509.33796

227.3

[M+HCOO]-

571.33890

253.2

[M+CH3COO]-

585.35455

257.4

[M+Na-2H]-

547.31537

234.0

[M]+

526.34015

244.5

[M]-

526.34125

244.5

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

77713-54-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe