CID 4179817

Potassium;2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

Structural Information

Molecular Formula
C35H42N3O10S2
SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)O)C(C1=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)ON5C(=O)CCC5=O)(C)C
InChI
InChI=1S/C35H41N3O10S2/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40/h10-12,14-17,21-22H,6-9,13,18-20H2,1-5H3,(H-,42,43,44,45,46,47)/p+1
InChIKey
SOVMUUCAZOFIQP-UHFFFAOYSA-O
Compound name
2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

728.23114 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.23842 266.2
[M+Na]+ 751.22036 269.7
[M-H]- 727.22386 270.9
[M+NH4]+ 746.26496 269.7
[M+K]+ 767.19430 261.0
[M+H-H2O]+ 711.22840 267.5
[M+HCOO]- 773.22934 264.6
[M+CH3COO]- 787.24499 263.2
[M+Na-2H]- 749.20581 268.9
[M]+ 728.23059 276.3
[M]- 728.23169 276.3
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.