PubChemLite - Win 8078 (C30H48N4O4)

Structural Information

Molecular Formula

SMILES

CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1OC)CC2=CC=CC=C2OC

InChI

InChI=1S/C30H46N4O4/c1-7-33(8-2,23-25-15-11-13-17-27(25)37-5)21-19-31-29(35)30(36)32-20-22-34(9-3,10-4)24-26-16-12-14-18-28(26)38-6/h11-18H,7-10,19-24H2,1-6H3/p+2

InChIKey

JTHLPXAUEYCJPV-UHFFFAOYSA-P

Compound name

2-[[2-[2-[diethyl-[(2-methoxyphenyl)methyl]azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-[(2-methoxyphenyl)methyl]azanium

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]+	529.37483	232.1
[M+Na]+	551.35677	230.3
[M-H]-	527.36027	239.1
[M+NH4]+	546.40137	237.2
[M+K]+	567.33071	217.0
[M+H-H2O]+	511.36481	226.3
[M+HCOO]-	573.36575	252.3
[M+CH3COO]-	587.38140	248.6
[M+Na-2H]-	549.34222	238.5
[M]+	528.36700	235.9
[M]-	528.36810	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.37483

232.1

[M+Na]+

551.35677

230.3

[M-H]-

527.36027

239.1

[M+NH4]+

546.40137

237.2

[M+K]+

567.33071

217.0

[M+H-H2O]+

511.36481

226.3

[M+HCOO]-

573.36575

252.3

[M+CH3COO]-

587.38140

248.6

[M+Na-2H]-

549.34222

238.5

[M]+

528.36700

235.9

[M]-

528.36810

235.9

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

Win 8078

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe