CID 136180079

85269-53-0

Structural Information

Molecular Formula
C35H22Cl3N9O16S4
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)Cl)O)O
InChI
InChI=1S/C35H22Cl3N9O16S4/c36-21-9-17(64(52,53)54)11-23(31(21)50)44-46-27-25(66(58,59)60)7-13-5-15(1-3-19(13)29(27)48)39-34-41-33(38)42-35(43-34)40-16-2-4-20-14(6-16)8-26(67(61,62)63)28(30(20)49)47-45-24-12-18(65(55,56)57)10-22(37)32(24)51/h1-12,48-51H,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H2,39,40,41,42,43)
InChIKey
ZKBAEDPTGVIAPV-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]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1056.9133 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.9206 256.8
[M+Na]+ 1079.9025 272.0
[M-H]- 1055.9060 260.1
[M+NH4]+ 1074.9471 263.8
[M+K]+ 1095.8765 256.5
[M+H-H2O]+ 1039.9106 246.1
[M+HCOO]- 1101.9115 264.8
[M+CH3COO]- 1115.9272 267.4
[M+Na-2H]- 1077.8880 279.4
[M]+ 1056.9128 296.2
[M]- 1056.9138 296.2
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.