94159-43-0 (C27H28NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H27NO6/c1-3-28(4-2)22-11-5-19(6-12-22)27(20-7-13-23(14-8-20)33-17-25(29)30)21-9-15-24(16-10-21)34-18-26(31)32/h5-16H,3-4,17-18H2,1-2H3,(H-,29,30,31,32)/p+1

InChIKey

MVQXNRKFVYRZCO-UHFFFAOYSA-O

Compound name

[4-[bis[4-(carboxymethoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

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]+	463.198926	215.7
[M+Na]+	485.180868	216.6
[M-H]-	461.184374	222.8
[M+NH4]+	480.225473	221.0
[M+K]+	501.154808	207.4
[M+H-H2O]+	445.188910	207.5
[M+HCOO]-	507.189851	232.1
[M+CH3COO]-	521.205501	227.2
[M+Na-2H]-	483.166316	214.1
[M]+	462.19110142	215.2
[M]-	462.19219858	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.198926

215.7

[M+Na]+

485.180868

216.6

[M-H]-

461.184374

222.8

[M+NH4]+

480.225473

221.0

[M+K]+

501.154808

207.4

[M+H-H2O]+

445.188910

207.5

[M+HCOO]-

507.189851

232.1

[M+CH3COO]-

521.205501

227.2

[M+Na-2H]-

483.166316

214.1

[M]+

462.19110142

215.2

[M]-

462.19219858

215.2

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

94159-43-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe