CID 136056688

Cuprate(4-), (2-(((4-((2-chloroethyl)sulfonyl)phenyl)((2-(hydroxy-kappao)-5-sulfo-3-((((2-((2-(sulfooxy)ethyl)sulfonyl)ethyl)amino)carbonyl)amino)phenyl)azo-kappan2)methyl)azo-kappan1)-4-sulfobenzoato(6-)-kappao)-, tetrasodium

Structural Information

Molecular Formula
C27H29ClN6O18S5
SMILES
C1=CC(=CC=C1C(=NNC2=CC(=CC(=C2O)NC(=O)NCCS(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)N=NC3=C(C=CC(=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)CCCl
InChI
InChI=1S/C27H29ClN6O18S5/c28-7-10-54(41,42)17-3-1-16(2-4-17)25(33-31-21-13-18(55(43,44)45)5-6-20(21)26(36)37)34-32-23-15-19(56(46,47)48)14-22(24(23)35)30-27(38)29-8-11-53(39,40)12-9-52-57(49,50)51/h1-6,13-15,32,35H,7-12H2,(H,36,37)(H2,29,30,38)(H,43,44,45)(H,46,47,48)(H,49,50,51)
InChIKey
OSGZDWOSFQHMQK-UHFFFAOYSA-N
Compound name
2-[[C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

919.98303 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.99031 237.8
[M+Na]+ 942.97225 248.7
[M-H]- 918.97575 243.3
[M+NH4]+ 938.01685 244.2
[M+K]+ 958.94619 237.1
[M+H-H2O]+ 902.98029 226.9
[M+HCOO]- 964.98123 245.6
[M+CH3COO]- 978.99688 248.8
[M+Na-2H]- 940.95770 265.9
[M]+ 919.98248 273.0
[M]- 919.98358 273.0
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.