CID 6913487

Einecs 264-472-1

Structural Information

Molecular Formula
C28H35N2O5S2Se
SMILES
CC/C(=C\C1=[N+](C2=C([Se]1)C=CC(=C2)OC)CC)/C=C\3/N(C4=C(S3)C=C(C(=C4)C)OC)CCCCS(=O)(=O)O
InChI
InChI=1S/C28H34N2O5S2Se/c1-6-20(16-28-29(7-2)23-17-21(34-4)10-11-26(23)38-28)15-27-30(12-8-9-13-37(31,32)33)22-14-19(3)24(35-5)18-25(22)36-27/h10-11,14-18H,6-9,12-13H2,1-5H3/p+1
InChIKey
GDNHWQHMPIKQLF-UHFFFAOYSA-O
Compound name
4-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)methylidene]butylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.11523 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.12251 249.9
[M+Na]+ 646.10445 256.3
[M-H]- 622.10795 254.1
[M+NH4]+ 641.14905 257.3
[M+K]+ 662.07839 243.5
[M+H-H2O]+ 606.11249 245.9
[M+HCOO]- 668.11343 254.1
[M+CH3COO]- 682.12908 241.7
[M+Na-2H]- 644.08990 246.3
[M]+ 623.11468 259.6
[M]- 623.11578 259.6
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.