CID 136160667

Cuprate(3-), (mu-(5-(acetylamino)-3-((4'-((1,8-dihydroxy-4-sulfo-2-naphthalenyl)azo)-3,3'-dihydroxy(1,1'-biphenyl)-4-yl)azo)-4-hydroxy-2,7-naphthalenedisulfonato(7-)))di-, trisodium

Structural Information

Molecular Formula
C34H25N5O15S3
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=CC(=C6C=CC=C(C6=C5O)O)S(=O)(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C34H25N5O15S3/c1-15(40)35-23-13-19(55(46,47)48)9-18-12-29(57(52,53)54)32(34(45)30(18)23)39-37-22-8-6-17(11-27(22)43)16-5-7-21(26(42)10-16)36-38-24-14-28(56(49,50)51)20-3-2-4-25(41)31(20)33(24)44/h2-14,41-45H,1H3,(H,35,40)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
PSDQSKPQVLPJDL-UHFFFAOYSA-N
Compound name
5-acetamido-3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

839.0509 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.05818 275.8
[M+Na]+ 862.04012 289.2
[M-H]- 838.04362 280.8
[M+NH4]+ 857.08472 282.8
[M+K]+ 878.01406 276.5
[M+H-H2O]+ 822.04816 262.2
[M+HCOO]- 884.04910 283.5
[M+CH3COO]- 898.06475 286.0
[M+Na-2H]- 860.02557 300.9
[M]+ 839.05035 316.2
[M]- 839.05145 316.2
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.