CID 135849779

72139-11-8

Structural Information

Molecular Formula
C30H18Cl3N7O16S4
SMILES
C1=CC2=C(C(=CC(=C2C=C1S(=O)(=O)O)S(=O)(=O)O)N=NC3=C(C=CC4=C(C(=CC(=C43)S(=O)(=O)O)N=NC5=CC(=CC(=C5O)NC6=C(C(=NC(=N6)Cl)Cl)Cl)S(=O)(=O)O)O)O)O
InChI
InChI=1S/C30H18Cl3N7O16S4/c31-23-28(32)35-30(33)36-29(23)34-15-6-11(58(48,49)50)7-16(27(15)44)37-38-18-9-21(60(54,55)56)22-13(26(18)43)3-4-19(41)24(22)40-39-17-8-20(59(51,52)53)14-5-10(57(45,46)47)1-2-12(14)25(17)42/h1-9,41-44H,(H,34,35,36)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
MUZVHZMVTAGCRU-UHFFFAOYSA-N
Compound name
3-[[2,5-dihydroxy-6-[[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]diazenyl]-8-sulfonaphthalen-1-yl]diazenyl]-4-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

964.87585 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.88313 216.4
[M+Na]+ 987.86507 224.3
[M+NH4]+ 982.90967 222.0
[M+K]+ 1003.8390 226.0
[M-H]- 963.86857 217.3
[M+Na-2H]- 985.85052 244.5
[M]+ 964.87530 220.1
[M]- 964.87640 220.1
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.