CID 136033647

85269-52-9

Structural Information

Molecular Formula
C35H23Cl2N9O16S4
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC3=NC(=NC(=N3)Cl)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C(=CC(=C6)S(=O)(=O)O)Cl)O)S(=O)(=O)O)S(=O)(=O)O)N=NC7=C(C=CC(=C7)S(=O)(=O)O)O)O
InChI
InChI=1S/C35H23Cl2N9O16S4/c36-22-11-19(64(54,55)56)13-24(32(22)50)44-46-29-27(66(60,61)62)10-15-8-17(2-5-21(15)31(29)49)39-35-41-33(37)40-34(42-35)38-16-1-4-20-14(7-16)9-26(65(57,58)59)28(30(20)48)45-43-23-12-18(63(51,52)53)3-6-25(23)47/h1-13,47-50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H2,38,39,40,41,42)
InChIKey
YSQOVLGUJBYZGU-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-[[6-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1022.9523 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.9596 265.9
[M+Na]+ 1045.9415 281.0
[M-H]- 1021.9450 268.9
[M+NH4]+ 1040.9861 272.8
[M+K]+ 1061.9155 265.3
[M+H-H2O]+ 1005.9496 254.1
[M+HCOO]- 1067.9505 273.5
[M+CH3COO]- 1081.9662 276.0
[M+Na-2H]- 1043.9270 287.3
[M]+ 1022.9518 306.3
[M]- 1022.9528 306.3
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.