CID 3017907

Einecs 273-850-5

Structural Information

Molecular Formula
C27H28NO6
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.19165 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.19893 214.7
[M+Na]+ 485.18087 217.4
[M-H]- 461.18437 222.6
[M+NH4]+ 480.22547 220.7
[M+K]+ 501.15481 208.6
[M+H-H2O]+ 445.18891 207.0
[M+HCOO]- 507.18985 231.1
[M+CH3COO]- 521.20550 229.9
[M+Na-2H]- 483.16632 211.9
[M]+ 462.19110 215.1
[M]- 462.19220 215.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.