CID 6437476

Einecs 268-719-4

Structural Information

Molecular Formula
C23H22N2O6
SMILES
C1=CC=C2C(=C1)[N+](=C(O2)C/C=C/C3=[N+](C4=CC=CC=C4O3)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C23H20N2O6/c26-22(27)12-14-24-16-6-1-3-8-18(16)30-20(24)10-5-11-21-25(15-13-23(28)29)17-7-2-4-9-19(17)31-21/h1-10H,11-15H2/p+2/b10-5+
InChIKey
GPBWNDALNYVHLP-BJMVGYQFSA-P
Compound name
3-[2-[(E)-3-[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.1478 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.15508 206.1
[M+Na]+ 445.13702 213.5
[M-H]- 421.14052 212.3
[M+NH4]+ 440.18162 213.8
[M+K]+ 461.11096 199.2
[M+H-H2O]+ 405.14506 203.1
[M+HCOO]- 467.14600 221.7
[M+CH3COO]- 481.16165 207.0
[M+Na-2H]- 443.12247 211.8
[M]+ 422.14725 212.1
[M]- 422.14835 212.1
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.