CID 44151162

93777-27-6

Structural Information

Molecular Formula
C29H36N2O6
SMILES
CC[N+]1(C=C[N+](=C(C2=CC(=C(C=C2)OCC)CC(=O)O)C3=CC(=C(C=C3)OCC)CC(=O)O)C=C1)CC
InChI
InChI=1S/C29H34N2O6/c1-5-31(6-2)15-13-30(14-16-31)29(21-9-11-25(36-7-3)23(17-21)19-27(32)33)22-10-12-26(37-8-4)24(18-22)20-28(34)35/h9-18H,5-8,19-20H2,1-4H3/p+2
InChIKey
BRZTVPLBBCSZPW-UHFFFAOYSA-P
Compound name
2-[5-[[3-(carboxymethyl)-4-ethoxyphenyl]-(4,4-diethylpyrazine-1,4-diium-1-ylidene)methyl]-2-ethoxyphenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.25732 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.26460 229.6
[M+Na]+ 531.24654 232.2
[M-H]- 507.25004 233.5
[M+NH4]+ 526.29114 232.6
[M+K]+ 547.22048 216.2
[M+H-H2O]+ 491.25458 223.6
[M+HCOO]- 553.25552 240.2
[M+CH3COO]- 567.27117 225.8
[M+Na-2H]- 529.23199 230.2
[M]+ 508.25677 230.3
[M]- 508.25787 230.3
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.