CID 135854077

72139-01-6

Structural Information

Molecular Formula
C34H22ClN9O16S3
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)N=NC3=CC(=C(C=C3O)O)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C(=C5O)N=NC6=C(C=C(C=C6)[N+](=O)[O-])Cl)S(=O)(=O)O
InChI
InChI=1S/C34H22ClN9O16S3/c35-22-11-19(43(48)49)5-7-23(22)38-42-33-31(63(58,59)60)10-16-9-21(61(52,53)54)13-27(32(16)34(33)47)41-40-26-14-25(28(45)15-29(26)46)39-37-18-3-1-17(2-4-18)36-24-8-6-20(44(50)51)12-30(24)62(55,56)57/h1-15,36,45-47H,(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
YWKLZPGZQXHWSR-UHFFFAOYSA-N
Compound name
3-[(2-chloro-4-nitrophenyl)diazenyl]-5-[[2,4-dihydroxy-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

943.00354 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.01082 243.7
[M+Na]+ 965.99276 251.2
[M+NH4]+ 961.03736 250.5
[M+K]+ 981.96670 250.0
[M-H]- 941.99626 245.4
[M+Na-2H]- 963.97821 276.1
[M]+ 943.00299 248.9
[M]- 943.00409 248.9
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.