CID 136144564

Einecs 254-142-5

Structural Information

Molecular Formula
C35H24ClN9O18S5
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)N=NC4=C(C=C5C(=C4O)C=CC(=C5N=NC6=CC(=C7C=CC=C(C7=C6O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H24ClN9O18S5/c36-33-39-34(37-15-3-1-4-17(11-15)64(49,50)51)41-35(40-33)38-16-7-9-21(26(12-16)67(58,59)60)42-45-30-27(68(61,62)63)13-20-18(31(30)47)8-10-23(46)29(20)44-43-22-14-25(66(55,56)57)19-5-2-6-24(65(52,53)54)28(19)32(22)48/h1-14,46-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H2,37,38,39,40,41)
InChIKey
RWLORHRDPCVZFA-UHFFFAOYSA-N
Compound name
3-[[6-[[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-2,5-dihydroxy-7-sulfonaphthalen-1-yl]diazenyl]-4-hydroxynaphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1052.9531 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1053.9604 278.1
[M+Na]+ 1075.9423 293.4
[M-H]- 1051.9458 281.9
[M+NH4]+ 1070.9869 285.1
[M+K]+ 1091.9163 277.3
[M+H-H2O]+ 1035.9504 267.1
[M+HCOO]- 1097.9513 285.6
[M+CH3COO]- 1111.9670 287.7
[M+Na-2H]- 1073.9278 297.2
[M]+ 1052.9526 318.3
[M]- 1052.9536 318.3
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.