CID 99651583

Azide cyanine dye 728

Structural Information

Molecular Formula
C40H53N6O6S2
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=CC=CC=C5N4CCCCS(=O)(=O)O)(C)C)/CC3)NCCCN=[N+]=[N-])CCCCS(=O)(=O)O)C
InChI
InChI=1S/C40H52N6O6S2/c1-39(2)32-14-5-7-16-34(32)45(26-9-11-28-53(47,48)49)36(39)22-20-30-18-19-31(38(30)42-24-13-25-43-44-41)21-23-37-40(3,4)33-15-6-8-17-35(33)46(37)27-10-12-29-54(50,51)52/h5-8,14-17,20-23H,9-13,18-19,24-29H2,1-4H3,(H2,47,48,49,50,51,52)/p+1/b30-20+,36-22+
InChIKey
XEWMTEFQJKJRAZ-TXRIKVQFSA-O
Compound name
4-[(2E)-2-[(2E)-2-[2-(3-azidopropylamino)-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

777.3468 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.35408 281.1
[M+Na]+ 800.33602 279.6
[M-H]- 776.33952 287.0
[M+NH4]+ 795.38062 283.0
[M+K]+ 816.30996 262.3
[M+H-H2O]+ 760.34406 281.5
[M+HCOO]- 822.34500 286.7
[M+CH3COO]- 836.36065 275.0
[M+Na-2H]- 798.32147 290.5
[M]+ 777.34625 283.7
[M]- 777.34735 283.7
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.