CID 3017909

Einecs 273-859-4

Structural Information

Molecular Formula
C29H32NO6
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

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]+ 491.23024 224.7
[M+Na]+ 513.21218 224.6
[M-H]- 489.21568 231.3
[M+NH4]+ 508.25678 228.8
[M+K]+ 529.18612 215.1
[M+H-H2O]+ 473.22022 216.1
[M+HCOO]- 535.22116 240.3
[M+CH3COO]- 549.23681 232.9
[M+Na-2H]- 511.19763 222.1
[M]+ 490.22241 224.8
[M]- 490.22351 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.