CID 90889

23216-67-3

Structural Information

Molecular Formula
C33H33N2O6S4
SMILES
CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)O)C=C4N(C5=C(S4)C=CC6=CC=CC=C65)CCCS(=O)(=O)O
InChI
InChI=1S/C33H32N2O6S4/c1-2-23(21-30-34(17-7-19-44(36,37)38)32-26-11-5-3-9-24(26)13-15-28(32)42-30)22-31-35(18-8-20-45(39,40)41)33-27-12-6-4-10-25(27)14-16-29(33)43-31/h3-6,9-16,21-22H,2,7-8,17-20H2,1H3,(H-,36,37,38,39,40,41)/p+1
InChIKey
LJJASSFOPDYCPC-UHFFFAOYSA-O
Compound name
3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

164
Patents

681.12213 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.12941 239.5
[M+Na]+ 704.11135 250.8
[M+NH4]+ 699.15595 244.9
[M+K]+ 720.08529 241.5
[M-H]- 680.11485 242.0
[M+Na-2H]- 702.09680 243.3
[M]+ 681.12158 243.8
[M]- 681.12268 243.8
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

patents stripe