CID 90476525

70679-43-5

Structural Information

Molecular Formula
C23H27N2O7S2Se2
SMILES
CC1=CC2=C(C=C1)[Se]/C(=C/C3=[N+](C4=C([Se]3)C=CC(=C4)OC)CCCS(=O)(=O)O)/N2CCCS(=O)(=O)O
InChI
InChI=1S/C23H26N2O7S2Se2/c1-16-5-7-20-18(13-16)24(9-3-11-33(26,27)28)22(35-20)15-23-25(10-4-12-34(29,30)31)19-14-17(32-2)6-8-21(19)36-23/h5-8,13-15H,3-4,9-12H2,1-2H3,(H-,26,27,28,29,30,31)/p+1
InChIKey
YKBMIYNWDCXNQC-UHFFFAOYSA-O
Compound name
3-[(2E)-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

666.959 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.96628 251.4
[M+Na]+ 689.94822 257.5
[M-H]- 665.95172 254.2
[M+NH4]+ 684.99282 257.7
[M+K]+ 705.92216 245.6
[M+H-H2O]+ 649.95626 247.8
[M+HCOO]- 711.95720 254.8
[M+CH3COO]- 725.97285 233.3
[M+Na-2H]- 687.93367 252.6
[M]+ 666.95845 259.6
[M]- 666.95955 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.