Mgmyromqjfvqnk-uhfffaoysa-o (C27H28NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

MGMYROMQJFVQNK-UHFFFAOYSA-O

Compound name

[4-[bis[3-(carboxymethyl)-4-methoxyphenyl]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]+	463.198926	214.7
[M+Na]+	485.180868	217.4
[M-H]-	461.184374	222.6
[M+NH4]+	480.225473	220.7
[M+K]+	501.154808	208.6
[M+H-H2O]+	445.188910	207.0
[M+HCOO]-	507.189851	231.1
[M+CH3COO]-	521.205501	229.9
[M+Na-2H]-	483.166316	211.9
[M]+	462.19110142	215.1
[M]-	462.19219858	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.198926

214.7

[M+Na]+

485.180868

217.4

[M-H]-

461.184374

222.6

[M+NH4]+

480.225473

220.7

[M+K]+

501.154808

208.6

[M+H-H2O]+

445.188910

207.0

[M+HCOO]-

507.189851

231.1

[M+CH3COO]-

521.205501

229.9

[M+Na-2H]-

483.166316

211.9

[M]+

462.19110142

215.1

[M]-

462.19219858

215.1

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

Mgmyromqjfvqnk-uhfffaoysa-o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe