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 258.6
[M+Na]+ 964.03725 272.4
[M-H]- 940.04075 259.8
[M+NH4]+ 959.08185 265.2
[M+K]+ 980.01119 255.3
[M+H-H2O]+ 924.04529 242.3
[M+HCOO]- 986.04623 266.0
[M+CH3COO]- 1000.0619 268.8
[M+Na-2H]- 962.02270 282.3
[M]+ 941.04748 311.4
[M]- 941.04858 311.4
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.