CID 174762

Dtxsid50888698

Structural Information

Molecular Formula
C27H29N2O4Se2
SMILES
CCC(=CC1=[N+](C2=C([Se]1)C=CC(=C2)C)CCC(=O)O)C=C3N(C4=C([Se]3)C=CC(=C4)C)CCC(=O)O
InChI
InChI=1S/C27H28N2O4Se2/c1-4-19(15-24-28(11-9-26(30)31)20-13-17(2)5-7-22(20)34-24)16-25-29(12-10-27(32)33)21-14-18(3)6-8-23(21)35-25/h5-8,13-16H,4,9-12H2,1-3H3,(H-,30,31,32,33)/p+1
InChIKey
GDAJGLZLTIWQAK-UHFFFAOYSA-O
Compound name
3-[2-[2-[[3-(2-carboxyethyl)-5-methyl-1,3-benzoselenazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoselenazol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.0458 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.05308 246.9
[M+Na]+ 628.03502 251.1
[M-H]- 604.03852 249.6
[M+NH4]+ 623.07962 254.7
[M+K]+ 644.00896 237.7
[M+H-H2O]+ 588.04306 240.0
[M+HCOO]- 650.04400 257.7
[M+CH3COO]- 664.05965 232.8
[M+Na-2H]- 626.02047 239.5
[M]+ 605.04525 248.9
[M]- 605.04635 248.9
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.