CID 90889

Hydrogen 1-(3-sulphonatopropyl)-2-(2-((1-(3-sulphonatopropyl)naphtho(1,2-d)thiazolin-2-ylidene)methyl)but-1-enyl)naphtho(1,2-d)thiazolium, compound with triethylamine

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

165
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 255.6
[M+Na]+ 704.11135 261.4
[M-H]- 680.11485 257.3
[M+NH4]+ 699.15595 258.9
[M+K]+ 720.08529 247.6
[M+H-H2O]+ 664.11939 255.3
[M+HCOO]- 726.12033 249.0
[M+CH3COO]- 740.13598 250.7
[M+Na-2H]- 702.09680 265.1
[M]+ 681.12158 261.2
[M]- 681.12268 261.2
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

patents stripe