CID 86580446

Dbco-cy3

Structural Information

Molecular Formula
C50H55N4O11S3
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/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/C50H54N4O11S3/c1-49(2)40-32-38(67(60,61)62)23-25-43(40)52(45(49)18-12-19-46-50(3,4)41-33-39(68(63,64)65)24-26-44(41)53(46)30-13-31-66(57,58)59)29-11-5-6-20-47(55)51-28-27-48(56)54-34-37-16-8-7-14-35(37)21-22-36-15-9-10-17-42(36)54/h7-10,12,14-19,23-26,32-33H,5-6,11,13,20,27-31,34H2,1-4H3,(H3-,51,55,57,58,59,60,61,62,63,64,65)/p+1
InChIKey
ALLGTQOHAQKUOH-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-[(E)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

983.3029 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.31018 285.0
[M+Na]+ 1006.2921 287.4
[M+NH4]+ 1001.3367 286.5
[M+K]+ 1022.2661 288.4
[M-H]- 982.29562 285.0
[M+Na-2H]- 1004.2776 291.6
[M]+ 983.30235 285.8
[M]- 983.30345 285.8
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.