CID 4363340

Cy5-se

Structural Information

Molecular Formula
C37H44N3O10S2
SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)O)C(C1=CC=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/C37H43N3O10S2/c1-6-38-29-18-16-25(51(44,45)46)23-27(29)36(2,3)31(38)13-9-7-10-14-32-37(4,5)28-24-26(52(47,48)49)17-19-30(28)39(32)22-12-8-11-15-35(43)50-40-33(41)20-21-34(40)42/h7,9-10,13-14,16-19,23-24H,6,8,11-12,15,20-22H2,1-5H3,(H-,44,45,46,47,48,49)/p+1
InChIKey
WXWLHDCCGVWTDZ-UHFFFAOYSA-O
Compound name
2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

754.2468 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.25408 273.2
[M+Na]+ 777.23602 276.1
[M-H]- 753.23952 277.6
[M+NH4]+ 772.28062 275.7
[M+K]+ 793.20996 266.7
[M+H-H2O]+ 737.24406 274.4
[M+HCOO]- 799.24500 271.2
[M+CH3COO]- 813.26065 267.2
[M+Na-2H]- 775.22147 275.3
[M]+ 754.24625 283.1
[M]- 754.24735 283.1
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