CID 6912109

63815-98-5

Structural Information

Molecular Formula
C27H33N2O5S2Se
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)CCCS(=O)(=O)O
InChI
InChI=1S/C27H32N2O5S2Se/c1-6-19(15-27-28(7-2)22-16-20(33-4)9-10-25(22)37-27)14-26-29(11-8-12-36(30,31)32)21-13-18(3)23(34-5)17-24(21)35-26/h9-10,13-17H,6-8,11-12H2,1-5H3/p+1
InChIKey
RADGWPOXLVXFCP-UHFFFAOYSA-O
Compound name
3-[(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]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.0996 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.10688 245.8
[M+Na]+ 632.08882 252.8
[M-H]- 608.09232 250.3
[M+NH4]+ 627.13342 253.8
[M+K]+ 648.06276 240.2
[M+H-H2O]+ 592.09686 242.1
[M+HCOO]- 654.09780 250.4
[M+CH3COO]- 668.11345 238.9
[M+Na-2H]- 630.07427 242.7
[M]+ 609.09905 255.3
[M]- 609.10015 255.3
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.