CID 16131297

72139-00-5

Structural Information

Molecular Formula
C40H27ClN10O13S2
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=C4)N=NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C=C7)[N+](=O)[O-])Cl)S(=O)(=O)O)O)O
InChI
InChI=1S/C40H27ClN10O13S2/c41-30-19-27(50(55)56)8-13-31(30)46-49-39-38(66(62,63)64)16-21-15-26(5-10-29(21)40(39)54)45-48-33-12-7-25(18-36(33)53)42-24-6-11-32(35(52)17-24)47-44-23-3-1-22(2-4-23)43-34-14-9-28(51(57)58)20-37(34)65(59,60)61/h1-20,42-43,52-54H,(H,59,60,61)(H,62,63,64)
InChIKey
ZTSLDFZAIZMWHA-UHFFFAOYSA-N
Compound name
3-[(2-chloro-4-nitrophenyl)diazenyl]-4-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]anilino]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

954.0889 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.09618 255.6
[M+Na]+ 977.07812 262.7
[M+NH4]+ 972.12272 262.6
[M+K]+ 993.05206 261.0
[M-H]- 953.08162 257.8
[M+Na-2H]- 975.06357 286.4
[M]+ 954.08835 261.1
[M]- 954.08945 261.1
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.