CID 135849779

Dtxsid001341382

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 239.8
[M+Na]+ 987.86507 254.7
[M-H]- 963.86857 243.4
[M+NH4]+ 982.90967 246.9
[M+K]+ 1003.8390 239.8
[M+H-H2O]+ 947.87311 230.4
[M+HCOO]- 1009.8741 248.3
[M+CH3COO]- 1023.8897 251.5
[M+Na-2H]- 985.85052 263.0
[M]+ 964.87530 276.8
[M]- 964.87640 276.8
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.