CID 16131241

67846-57-5

Structural Information

Molecular Formula
C48H39N13O15S3
SMILES
C1=CC(=CC=C1NC2=CC(=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N=NC5=C(C=C(C=C5)NCC(=O)O)N)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=C7C=CC(=CC7=C6O)N=NC8=C(C=C(C=C8)NCC(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C48H39N13O15S3/c49-35-19-28(51-22-43(62)63)9-12-37(35)57-55-31-3-1-24-15-41(78(71,72)73)45(47(66)33(24)17-31)60-54-27-7-5-26(6-8-27)53-30-11-14-39(40(21-30)77(68,69)70)59-61-46-42(79(74,75)76)16-25-2-4-32(18-34(25)48(46)67)56-58-38-13-10-29(20-36(38)50)52-23-44(64)65/h1-21,51-53,66-67H,22-23,49-50H2,(H,62,63)(H,64,65)(H,68,69,70)(H,71,72,73)(H,74,75,76)
InChIKey
PNOBKHJLACEXQK-UHFFFAOYSA-N
Compound name
2-[3-amino-4-[[7-[[4-[4-[[7-[[2-amino-4-(carboxymethylamino)phenyl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfoanilino]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]anilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1133.185 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1134.1923 303.4
[M+Na]+ 1156.1742 312.4
[M+NH4]+ 1151.2188 311.9
[M+K]+ 1172.1482 306.8
[M-H]- 1132.1777 307.9
[M+Na-2H]- 1154.1597 332.7
[M]+ 1133.1845 311.1
[M]- 1133.1855 311.1
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.