CID 135422255

6949-19-5

Structural Information

Molecular Formula
C38H27N9O13S3
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC=C(C=C5)[N+](=O)[O-])N)O)N=NC6=C(C=CC7=CC(=CC(=C76)O)S(=O)(=O)O)N
InChI
InChI=1S/C38H27N9O13S3/c39-28-14-5-21-15-27(61(52,53)54)18-29(48)32(21)35(28)44-41-23-6-1-19(2-7-23)20-3-8-24(9-4-20)43-46-37-31(63(58,59)60)17-22-16-30(62(55,56)57)36(34(40)33(22)38(37)49)45-42-25-10-12-26(13-11-25)47(50)51/h1-18,48-49H,39-40H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
MUGJLOWWFNUDLJ-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

913.08905 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.09633 281.7
[M+Na]+ 936.07827 295.6
[M-H]- 912.08177 289.1
[M+NH4]+ 931.12287 290.8
[M+K]+ 952.05221 286.2
[M+H-H2O]+ 896.08631 268.9
[M+HCOO]- 958.08725 291.1
[M+CH3COO]- 972.10290 293.3
[M+Na-2H]- 934.06372 320.1
[M]+ 913.08850 340.6
[M]- 913.08960 340.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.