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 276.6
[M+Na]+ 1184.1328 288.1
[M-H]- 1160.1363 288.2
[M+NH4]+ 1179.1774 287.0
[M+K]+ 1200.1068 282.5
[M+H-H2O]+ 1144.1409 265.9
[M+HCOO]- 1206.1418 287.1
[M+CH3COO]- 1220.1575 288.8
[M+Na-2H]- 1182.1183 332.6
[M]+ 1161.1431 345.8
[M]- 1161.1441 345.8
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.