CID 44147602

111211-43-9

Structural Information

Molecular Formula
C27H22ClN9O15S4
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C27H22ClN9O15S4/c28-25-31-26(29-14-1-6-17(7-2-14)53(41,42)12-11-52-56(49,50)51)33-27(32-25)30-15-3-10-20(55(46,47)48)19(13-15)34-35-21-22(24(39)40)36-37(23(21)38)16-4-8-18(9-5-16)54(43,44)45/h1-10,13,21H,11-12H2,(H,39,40)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,29,30,31,32,33)
InChIKey
YGGCWIWRGOQUNM-UHFFFAOYSA-N
Compound name
4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

874.98065 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.98793 237.3
[M+Na]+ 897.96987 250.1
[M-H]- 873.97337 236.3
[M+NH4]+ 893.01447 241.9
[M+K]+ 913.94381 234.3
[M+H-H2O]+ 857.97791 222.8
[M+HCOO]- 919.97885 243.3
[M+CH3COO]- 933.99450 246.6
[M+Na-2H]- 895.95532 247.5
[M]+ 874.98010 269.4
[M]- 874.98120 269.4
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.