CID 94619

Cuprate(3-), (mu-(4-(2-(4'-(2-(6-amino-1-(hydroxy-kappao)-3-sulfo-2-naphthalenyl)diazenyl-kappan1)-3,3'-di(hydroxy-kappao)(1,1'-biphenyl)-4-yl)diazenyl-kappan1)-3-(hydroxy-kappao)-2,7-naphthalenedisulfonato(7-)))di-, sodium (1:3)

Structural Information

Molecular Formula
C32H23N5O13S3
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)N)S(=O)(=O)O)O)O)N=NC5=C6C=CC(=CC6=CC(=C5O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H23N5O13S3/c33-19-3-5-22-17(9-19)13-27(52(45,46)47)30(31(22)40)37-35-24-8-2-16(12-26(24)39)15-1-7-23(25(38)11-15)34-36-29-21-6-4-20(51(42,43)44)10-18(21)14-28(32(29)41)53(48,49)50/h1-14,38-41H,33H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
KEZKRGMTUSNTGR-UHFFFAOYSA-N
Compound name
4-[[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

781.0455 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.05278 268.5
[M+Na]+ 804.03472 282.6
[M-H]- 780.03822 272.5
[M+NH4]+ 799.07932 275.5
[M+K]+ 820.00866 270.4
[M+H-H2O]+ 764.04276 254.9
[M+HCOO]- 826.04370 276.4
[M+CH3COO]- 840.05935 279.1
[M+Na-2H]- 802.02017 292.4
[M]+ 781.04495 309.1
[M]- 781.04605 309.1
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.