Uwrkutlwcwitfn-uhfffaoysa-o (C29H32NO6)

Structural Information

Molecular Formula

SMILES

C[N+](=C1C=CC(=C(C2=CC=C(C=C2)OCCCC(=O)O)C3=CC=C(C=C3)OCCCC(=O)O)C=C1)C

InChI

InChI=1S/C29H31NO6/c1-30(2)24-13-7-21(8-14-24)29(22-9-15-25(16-10-22)35-19-3-5-27(31)32)23-11-17-26(18-12-23)36-20-4-6-28(33)34/h7-18H,3-6,19-20H2,1-2H3,(H-,31,32,33,34)/p+1

InChIKey

UWRKUTLWCWITFN-UHFFFAOYSA-O

Compound name

[4-[bis[4-(3-carboxypropoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

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]+	491.230236	224.7
[M+Na]+	513.212178	224.6
[M-H]-	489.215684	231.3
[M+NH4]+	508.256783	228.8
[M+K]+	529.186118	215.1
[M+H-H2O]+	473.220220	216.1
[M+HCOO]-	535.221161	240.3
[M+CH3COO]-	549.236811	232.9
[M+Na-2H]-	511.197626	222.1
[M]+	490.22241142	224.8
[M]-	490.22350858	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.230236

224.7

[M+Na]+

513.212178

224.6

[M-H]-

489.215684

231.3

[M+NH4]+

508.256783

228.8

[M+K]+

529.186118

215.1

[M+H-H2O]+

473.220220

216.1

[M+HCOO]-

535.221161

240.3

[M+CH3COO]-

549.236811

232.9

[M+Na-2H]-

511.197626

222.1

[M]+

490.22241142

224.8

[M]-

490.22350858

224.8

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

Uwrkutlwcwitfn-uhfffaoysa-o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe