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 237.7
[M+Na]+ 632.07497 243.5
[M-H]- 608.07847 238.7
[M+NH4]+ 627.11957 242.9
[M+K]+ 648.04891 230.5
[M+H-H2O]+ 592.08301 237.9
[M+HCOO]- 654.08395 231.6
[M+CH3COO]- 668.09960 238.1
[M+Na-2H]- 630.06042 246.3
[M]+ 609.08520 242.2
[M]- 609.08630 242.2
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.