CID 136058575

Ec 404-670-9

Structural Information

Molecular Formula
C35H26ClN10O14S3
SMILES
C1=CC=C(C=C1)C(N=NC2=CC(=CC(=C2O)NC3=NC(=NC(=N3)NC4=C(C=CC(=C4)S(=O)(=O)O)Cl)[N+]5=CC=CC(=C5)C(=O)O)S(=O)(=O)O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C35H25ClN10O14S3/c36-24-11-9-21(62(55,56)57)14-26(24)37-33-39-34(41-35(40-33)46-12-4-7-19(17-46)31(48)49)38-27-15-22(63(58,59)60)16-28(29(27)47)43-45-30(18-5-2-1-3-6-18)44-42-25-13-20(61(52,53)54)8-10-23(25)32(50)51/h1-17,30H,(H7-,37,38,39,40,41,42,43,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60)/p+1
InChIKey
MTSAHZAOQMANHR-UHFFFAOYSA-O
Compound name
1-[4-[3-[[[(2-carboxy-5-sulfophenyl)diazenyl]-phenylmethyl]diazenyl]-2-hydroxy-5-sulfoanilino]-6-(2-chloro-5-sulfoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

941.04803 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.05531 246.4
[M+Na]+ 964.03725 255.8
[M+NH4]+ 959.08185 253.5
[M+K]+ 980.01119 253.7
[M-H]- 940.04075 248.4
[M+Na-2H]- 962.02270 275.1
[M]+ 941.04748 251.8
[M]- 941.04858 251.8
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.