CID 74935530

Cyanine dye 3

Structural Information

Molecular Formula
C43H55N4O12S2
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1C=CC=C3C(C4=C(N3CCCCCCON5C(=O)CCC5=O)C=CC(=C4)S(=O)(=O)O)(C)C)CCCCCCON6C(=O)CCC6=O)C
InChI
InChI=1S/C43H54N4O12S2/c1-42(2)32-28-30(60(52,53)54)16-18-34(32)44(24-9-5-7-11-26-58-46-38(48)20-21-39(46)49)36(42)14-13-15-37-43(3,4)33-29-31(61(55,56)57)17-19-35(33)45(37)25-10-6-8-12-27-59-47-40(50)22-23-41(47)51/h13-19,28-29H,5-12,20-27H2,1-4H3,(H-,52,53,54,55,56,57)/p+1
InChIKey
DUPPOWTYYIIKOJ-UHFFFAOYSA-O
Compound name
1-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

792
References

0
Patents

883.3258 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.33308 269.8
[M+Na]+ 906.31502 275.4
[M+NH4]+ 901.35962 272.0
[M+K]+ 922.28896 273.6
[M-H]- 882.31852 266.6
[M+Na-2H]- 904.30047 275.6
[M]+ 883.32525 270.5
[M]- 883.32635 270.5
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.