CID 6913487

Gdnhwqhmpikqlf-uhfffaoysa-n

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
2
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]+ 624.122506 249.9
[M+Na]+ 646.104448 256.3
[M-H]- 622.107954 254.1
[M+NH4]+ 641.149053 257.3
[M+K]+ 662.078388 243.5
[M+H-H2O]+ 606.112490 245.9
[M+HCOO]- 668.113431 254.1
[M+CH3COO]- 682.129081 241.7
[M+Na-2H]- 644.089896 246.3
[M]+ 623.11468142 259.6
[M]- 623.11577858 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.