CID 6031800

Cy-5 potassium

Structural Information

Molecular Formula
C45H53N4O14S2
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/C=C/C=C/C=C/3\C(C4=C(N3CCCCCC(=O)ON5C(=O)CCC5=O)C=CC(=C4)S(=O)(=O)O)(C)C)CCCCCC(=O)ON6C(=O)CCC6=O)C
InChI
InChI=1S/C45H52N4O14S2/c1-44(2)32-28-30(64(56,57)58)18-20-34(32)46(26-12-6-10-16-42(54)62-48-38(50)22-23-39(48)51)36(44)14-8-5-9-15-37-45(3,4)33-29-31(65(59,60)61)19-21-35(33)47(37)27-13-7-11-17-43(55)63-49-40(52)24-25-41(49)53/h5,8-9,14-15,18-21,28-29H,6-7,10-13,16-17,22-27H2,1-4H3,(H-,56,57,58,59,60,61)/p+1
InChIKey
MGIODCZGPVDROX-UHFFFAOYSA-O
Compound name
(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

937.3 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.30728 241.0
[M+Na]+ 960.28922 253.7
[M-H]- 936.29272 242.0
[M+NH4]+ 955.33382 246.2
[M+K]+ 976.26316 243.6
[M+H-H2O]+ 920.29726 227.4
[M+HCOO]- 982.29820 247.7
[M+CH3COO]- 996.31385 295.0
[M+Na-2H]- 958.27467 243.6
[M]+ 937.29945 269.5
[M]- 937.30055 269.5
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.