CID 111572

Dtxsid20887496

Structural Information

Molecular Formula
C26H27N2O4Se2
SMILES
CCC(=CC1=[N+](C2=CC=CC=C2[Se]1)CCC(=O)O)C=C3N(C4=C([Se]3)C=CC(=C4)C)CCC(=O)O
InChI
InChI=1S/C26H26N2O4Se2/c1-3-18(15-23-27(12-10-25(29)30)19-6-4-5-7-21(19)33-23)16-24-28(13-11-26(31)32)20-14-17(2)8-9-22(20)34-24/h4-9,14-16H,3,10-13H2,1-2H3,(H-,29,30,31,32)/p+1
InChIKey
IYEWCXYYGVCLNM-UHFFFAOYSA-O
Compound name
3-[2-[2-[[3-(2-carboxyethyl)-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

591.03015 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.03743 242.5
[M+Na]+ 614.01937 246.3
[M-H]- 590.02287 245.1
[M+NH4]+ 609.06397 250.6
[M+K]+ 629.99331 233.0
[M+H-H2O]+ 574.02741 235.4
[M+HCOO]- 636.02835 253.7
[M+CH3COO]- 650.04400 228.6
[M+Na-2H]- 612.00482 236.2
[M]+ 591.02960 243.8
[M]- 591.03070 243.8
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.