CID 136075794

73003-68-6

Structural Information

Molecular Formula
C44H35N13O14S4
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=C(C=C(C=C8)N)N)S(=O)(=O)O
InChI
InChI=1S/C44H35N13O14S4/c45-23-3-11-34(31(46)15-23)54-51-26-4-1-21-13-39(74(66,67)68)41(43(58)29(21)16-26)56-50-25-8-6-24(7-9-25)49-35-12-10-28(18-38(35)73(63,64)65)53-57-42-40(75(69,70)71)14-22-2-5-27(17-30(22)44(42)59)52-55-36-20-37(72(60,61)62)33(48)19-32(36)47/h1-20,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)
InChIKey
YEABXJZCPBREAE-UHFFFAOYSA-N
Compound name
6-[(2,4-diaminophenyl)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

1097.131 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1098.1383 330.3
[M+Na]+ 1120.1202 343.7
[M-H]- 1096.1237 337.1
[M+NH4]+ 1115.1648 338.1
[M+K]+ 1136.0942 335.7
[M+H-H2O]+ 1080.1283 316.5
[M+HCOO]- 1142.1292 337.0
[M+CH3COO]- 1156.1449 337.7
[M+Na-2H]- 1118.1057 363.0
[M]+ 1097.1305 378.4
[M]- 1097.1315 378.4
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.