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 274.0
[M+Na]+ 1032.3078 281.3
[M-H]- 1008.3113 275.2
[M+NH4]+ 1027.3524 277.3
[M+K]+ 1048.2818 274.2
[M+H-H2O]+ 992.31586 267.9
[M+HCOO]- 1054.3168 278.1
[M+CH3COO]- 1068.3325 275.4
[M+Na-2H]- 1030.2933 280.5
[M]+ 1009.3181 293.5
[M]- 1009.3191 293.5
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.