CID 136058623

Cuprate(4-), (mu-((4-((6-((3,3'-dihydroxy-4'-((1-hydroxy-3,8-disulfo-2-naphthalenyl)azo)(1,1'-biphenyl)-4-yl)azo)-5-hydroxy-7-sulfo-2-naphthalenyl)amino)phenoxy)acetato(8-)))di-, tetrasodium

Structural Information

Molecular Formula
C40H29N5O16S3
SMILES
C1=CC2=CC(=C(C(=C2C(=C1)S(=O)(=O)O)O)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=C6C=C(C=CC6=C5O)NC7=CC=C(C=C7)OCC(=O)O)S(=O)(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C40H29N5O16S3/c46-30-15-20(21-5-13-29(31(47)16-21)43-45-38-33(63(55,56)57)17-22-2-1-3-32(62(52,53)54)36(22)40(38)51)4-12-28(30)42-44-37-34(64(58,59)60)18-23-14-25(8-11-27(23)39(37)50)41-24-6-9-26(10-7-24)61-19-35(48)49/h1-18,41,46-47,50-51H,19H2,(H,48,49)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
DPWSHROBLADEJF-UHFFFAOYSA-N
Compound name
2-[4-[[5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,8-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]amino]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

931.07715 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.08443 292.2
[M+Na]+ 954.06637 306.4
[M-H]- 930.06987 298.2
[M+NH4]+ 949.11097 299.6
[M+K]+ 970.04031 292.8
[M+H-H2O]+ 914.07441 277.5
[M+HCOO]- 976.07535 299.9
[M+CH3COO]- 990.09100 302.0
[M+Na-2H]- 952.05182 317.0
[M]+ 931.07660 334.9
[M]- 931.07770 334.9
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.