CID 3022296

Ns00039601

Structural Information

Molecular Formula
C29H32NO6
SMILES
CCOC1=C(C=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC(=C(C=C3)OCC)CC(=O)O)CC(=O)O
InChI
InChI=1S/C29H31NO6/c1-5-35-25-13-9-20(15-22(25)17-27(31)32)29(19-7-11-24(12-8-19)30(3)4)21-10-14-26(36-6-2)23(16-21)18-28(33)34/h7-16H,5-6,17-18H2,1-4H3,(H-,31,32,33,34)/p+1
InChIKey
XNUJHMNNQFNNNH-UHFFFAOYSA-O
Compound name
[4-[bis[3-(carboxymethyl)-4-ethoxyphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.22296 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.230236 223.8
[M+Na]+ 513.212178 225.6
[M-H]- 489.215684 231.3
[M+NH4]+ 508.256783 228.6
[M+K]+ 529.186118 216.4
[M+H-H2O]+ 473.220220 215.7
[M+HCOO]- 535.221161 239.5
[M+CH3COO]- 549.236811 235.6
[M+Na-2H]- 511.197626 220.0
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.