CID 136075796

73003-69-7

Structural Information

Molecular Formula
C44H35N13O17S5
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N=NC5=CC(=C(C=C5N)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=C7C=CC(=CC7=C6O)N=NC8=CC(=C(C=C8N)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C44H35N13O17S5/c45-29-16-31(47)36(75(60,61)62)18-34(29)54-51-24-3-1-20-11-39(78(69,70)71)41(43(58)27(20)13-24)56-50-23-7-5-22(6-8-23)49-33-10-9-26(15-38(33)77(66,67)68)53-57-42-40(79(72,73)74)12-21-2-4-25(14-28(21)44(42)59)52-55-35-19-37(76(63,64)65)32(48)17-30(35)46/h1-19,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)
InChIKey
PSAFOMDOTVBNBQ-UHFFFAOYSA-N
Compound name
6-[(2,4-diamino-5-sulfophenyl)diazenyl]-3-[[4-[4-[[7-[(2,4-diamino-5-sulfophenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-sulfoanilino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1177.0878 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1178.0951 336.1
[M+Na]+ 1200.0770 349.7
[M-H]- 1176.0805 343.8
[M+NH4]+ 1195.1216 343.9
[M+K]+ 1216.0510 340.8
[M+H-H2O]+ 1160.0851 324.2
[M+HCOO]- 1222.0860 342.7
[M+CH3COO]- 1236.1017 343.1
[M+Na-2H]- 1198.0625 366.8
[M]+ 1177.0873 380.8
[M]- 1177.0883 380.8
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.