CID 44152595

72139-02-7

Structural Information

Molecular Formula
C48H35N13O17S3
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)N=NC3=C(C=C(C=C3)NC4=CC(=C(C=C4N=NC5=CC=C(C=C5)NC6=C(C=C(C=C6)[N+](=O)[O-])S(=O)(=O)O)N=NC7=CC=C(C=C7)NC8=C(C=C(C=C8)[N+](=O)[O-])S(=O)(=O)O)O)O
InChI
InChI=1S/C48H35N13O17S3/c62-44-21-33(13-17-37(44)56-53-30-7-1-27(2-8-30)49-38-18-14-34(59(64)65)22-46(38)79(70,71)72)52-41-26-45(63)43(58-55-32-11-5-29(6-12-32)51-40-20-16-36(61(68)69)24-48(40)81(76,77)78)25-42(41)57-54-31-9-3-28(4-10-31)50-39-19-15-35(60(66)67)23-47(39)80(73,74)75/h1-26,49-52,62-63H,(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKey
PRNVAEQAPFSUFF-UHFFFAOYSA-N
Compound name
2-[4-[[2-hydroxy-4-[5-hydroxy-2,4-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]anilino]phenyl]diazenyl]anilino]-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1161.1436 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1162.1509 290.5
[M+Na]+ 1184.1328 298.5
[M+NH4]+ 1179.1774 298.7
[M+K]+ 1200.1068 295.4
[M-H]- 1160.1363 294.9
[M+Na-2H]- 1182.1183 322.7
[M]+ 1161.1431 297.8
[M]- 1161.1441 297.8
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.