CID 71776781

945529-56-6

Structural Information

Molecular Formula
C35H42N3O10S2
SMILES
CCN\1C2=C(C=C(C=C2)S(=O)(=O)O)C(/C1=C/C=C/C3=[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
(2Z)-2-[(E)-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 260.0
[M+Na]+ 751.22036 265.6
[M+NH4]+ 746.26496 262.0
[M+K]+ 767.19430 263.0
[M-H]- 727.22386 258.0
[M+Na-2H]- 749.20581 261.7
[M]+ 728.23059 261.1
[M]- 728.23169 261.1
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