CID 135802076

64253-81-2

Structural Information

Molecular Formula
C29H19Cl2N9O16S5
SMILES
C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C(C=C4C=C(C(=C(C4=C3N)O)N=NC5=C(C=CC(=C5)NC6=NC(=NC(=N6)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C29H19Cl2N9O16S5/c30-27-34-28(31)36-29(35-27)33-12-4-7-18(58(45,46)47)16(10-12)38-40-24-20(60(51,52)53)9-11-8-19(59(48,49)50)23(22(32)21(11)25(24)41)39-37-15-6-5-13-14(26(15)61(54,55)56)2-1-3-17(13)57(42,43)44/h1-10,41H,32H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,33,34,35,36)
InChIKey
CKQUBMVSCOEBSM-UHFFFAOYSA-N
Compound name
5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-6-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

978.89307 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.90035 249.5
[M+Na]+ 1001.8823 264.5
[M-H]- 977.88579 252.4
[M+NH4]+ 996.92689 256.4
[M+K]+ 1017.8562 249.0
[M+H-H2O]+ 961.89033 239.9
[M+HCOO]- 1023.8913 257.5
[M+CH3COO]- 1037.9069 260.3
[M+Na-2H]- 999.86774 269.6
[M]+ 978.89252 288.7
[M]- 978.89362 288.7
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

patents stripe