CID 86580444

Dbco-cy5

Structural Information

Molecular Formula
C52H57N4O11S3
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)NCCC(=O)N5CC6=CC=CC=C6C#CC7=CC=CC=C75)C=CC(=C4)S(=O)(=O)O)(C)C)CCCS(=O)(=O)O)C
InChI
InChI=1S/C52H56N4O11S3/c1-51(2)42-34-40(69(62,63)64)25-27-45(42)54(31-14-6-9-22-49(57)53-30-29-50(58)56-36-39-18-11-10-16-37(39)23-24-38-17-12-13-19-44(38)56)47(51)20-7-5-8-21-48-52(3,4)43-35-41(70(65,66)67)26-28-46(43)55(48)32-15-33-68(59,60)61/h5,7-8,10-13,16-21,25-28,34-35H,6,9,14-15,22,29-33,36H2,1-4H3,(H3-,53,57,59,60,61,62,63,64,65,66,67)/p+1
InChIKey
LQHUKJFMCCLWEL-UHFFFAOYSA-O
Compound name
(2E)-1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-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

1009.3186 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.3259 286.2
[M+Na]+ 1032.3078 288.5
[M+NH4]+ 1027.3524 287.7
[M+K]+ 1048.2818 289.5
[M-H]- 1008.3113 286.2
[M+Na-2H]- 1030.2933 292.8
[M]+ 1009.3181 287.0
[M]- 1009.3191 287.0
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.