CID 16131299

72139-19-6

Structural Information

Molecular Formula
C58H42N12O18S4
SMILES
C1=CC=C(C=C1)NC2=C(C3=CC(=C(C(=C3C=C2)O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=C(C=C7C(=C6O)C=CC(=C7N=NC8=C(C=CC(=C8)S(=O)(=O)N)O)NC9=CC=CC=C9)S(=O)(=O)O)C(=O)O)C(=O)O)S(=O)(=O)O)N=NC1=C(C=CC(=C1)S(=O)(=O)N)O
InChI
InChI=1S/C58H42N12O18S4/c59-89(79,80)33-13-21-47(71)45(25-33)65-67-51-37-27-49(91(83,84)85)53(55(73)35(37)15-19-43(51)61-31-7-3-1-4-8-31)69-63-41-17-11-29(23-39(41)57(75)76)30-12-18-42(40(24-30)58(77)78)64-70-54-50(92(86,87)88)28-38-36(56(54)74)16-20-44(62-32-9-5-2-6-10-32)52(38)68-66-46-26-34(90(60,81)82)14-22-48(46)72/h1-28,61-62,71-74H,(H,75,76)(H,77,78)(H2,59,79,80)(H2,60,81,82)(H,83,84,85)(H,86,87,88)
InChIKey
BILPVLSKIYGGDM-UHFFFAOYSA-N
Compound name
2-[[6-anilino-1-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-[4-[[6-anilino-1-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-3-carboxyphenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1322.1622 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1323.1695 351.5
[M+Na]+ 1345.1514 365.5
[M-H]- 1321.1549 361.4
[M+NH4]+ 1340.1960 359.7
[M+K]+ 1361.1254 354.5
[M+H-H2O]+ 1305.1595 336.2
[M+HCOO]- 1367.1604 358.2
[M+CH3COO]- 1381.1761 358.2
[M+Na-2H]- 1343.1369 384.0
[M]+ 1322.1617 399.5
[M]- 1322.1627 399.5
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.