CID 173023

Einecs 271-937-2

Structural Information

Molecular Formula
C47H36N10O13S3
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C(C=C3N)N=NC4=C(C=C5C=C(C(=C(C5=C4)O)N=NC6=CC=C(C7=CC=CC=C76)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N)C)N=NC8=CC(=C(C=C8)O)C(=O)O
InChI
InChI=1S/C47H36N10O13S3/c1-23-15-25(7-10-36(23)52-50-28-9-13-40(58)33(19-28)47(60)61)26-8-11-37(24(2)16-26)53-56-44-34(48)20-29(21-35(44)49)51-55-39-22-32-27(17-42(39)72(65,66)67)18-43(73(68,69)70)45(46(32)59)57-54-38-12-14-41(71(62,63)64)31-6-4-3-5-30(31)38/h3-22,58-59H,48-49H2,1-2H3,(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)
InChIKey
CRECJWMVVREGKX-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[2,6-diamino-4-[[8-hydroxy-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1044.1626 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.1699 322.0
[M+Na]+ 1067.1518 336.3
[M-H]- 1043.1553 329.4
[M+NH4]+ 1062.1964 330.2
[M+K]+ 1083.1258 324.8
[M+H-H2O]+ 1027.1599 306.7
[M+HCOO]- 1089.1608 329.6
[M+CH3COO]- 1103.1765 330.7
[M+Na-2H]- 1065.1373 354.5
[M]+ 1044.1621 373.4
[M]- 1044.1631 373.4
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.