CID 135583278

Einecs 269-968-1

Structural Information

Molecular Formula
C26H29N2O7S4
SMILES
COC1=CC2=C(C=C1)SC(=[N+]2CCCS(=O)(=O)O)/C=C\3/N(C4C(=CCC5=CC=CC=C45)S3)CCCS(=O)(=O)O
InChI
InChI=1S/C26H28N2O7S4/c1-35-19-9-11-22-21(16-19)27(12-4-14-38(29,30)31)24(36-22)17-25-28(13-5-15-39(32,33)34)26-20-7-3-2-6-18(20)8-10-23(26)37-25/h2-3,6-7,9-11,16-17,26H,4-5,8,12-15H2,1H3,(H-,29,30,31,32,33,34)/p+1
InChIKey
ORGXNTWVCNGBAV-UHFFFAOYSA-O
Compound name
3-[(2Z)-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5,9b-dihydrobenzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.08575 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.09303 225.4
[M+Na]+ 632.07497 234.6
[M+NH4]+ 627.11957 230.5
[M+K]+ 648.04891 227.2
[M-H]- 608.07847 226.6
[M+Na-2H]- 630.06042 227.2
[M]+ 609.08520 228.9
[M]- 609.08630 228.9
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.