CID 136180155

Dtxsid601033595

Structural Information

Molecular Formula
C27H22ClN9O11S3
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)N(C)C5=NC(=NC(=N5)N)Cl)S(=O)(=O)O
InChI
InChI=1S/C27H22ClN9O11S3/c1-12-7-18(20(38)11-17(12)33-35-19-10-15(49(40,41)42)4-6-21(19)50(43,44)45)34-36-23-22(51(46,47)48)9-13-8-14(3-5-16(13)24(23)39)37(2)27-31-25(28)30-26(29)32-27/h3-11,38-39H,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,29,30,31,32)
InChIKey
PEAJCUGYMVSOMU-UHFFFAOYSA-N
Compound name
2-[[4-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)-methylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.02893 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.03621 245.2
[M+Na]+ 802.01815 257.7
[M-H]- 778.02165 245.0
[M+NH4]+ 797.06275 250.6
[M+K]+ 817.99209 242.8
[M+H-H2O]+ 762.02619 230.7
[M+HCOO]- 824.02713 251.9
[M+CH3COO]- 838.04278 255.1
[M+Na-2H]- 800.00360 266.6
[M]+ 779.02838 284.2
[M]- 779.02948 284.2
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.