CID 135730751

Reactive yellow 185

Structural Information

Molecular Formula
C26H26ClN9O15S4
SMILES
CCN1C(=C(C(=C(C1=O)N=NC2=C(C=C(C(=C2)NC3=NC(=NC(=N3)NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)C)C(=O)N)O
InChI
InChI=1S/C26H26ClN9O15S4/c1-3-36-22(38)19(21(28)37)12(2)20(23(36)39)35-34-16-10-15(17(53(42,43)44)11-18(16)54(45,46)47)30-26-32-24(27)31-25(33-26)29-13-4-6-14(7-5-13)52(40,41)9-8-51-55(48,49)50/h4-7,10-11,38H,3,8-9H2,1-2H3,(H2,28,37)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,29,30,31,32,33)
InChIKey
JFNCNXWIYVPRKA-UHFFFAOYSA-N
Compound name
4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxopyridin-3-yl)diazenyl]-6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

867.01196 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.01924 244.8
[M+Na]+ 890.00118 257.0
[M-H]- 866.00468 244.4
[M+NH4]+ 885.04578 249.5
[M+K]+ 905.97512 239.8
[M+H-H2O]+ 850.00922 231.9
[M+HCOO]- 912.01016 250.8
[M+CH3COO]- 926.02581 254.0
[M+Na-2H]- 887.98663 262.3
[M]+ 867.01141 277.9
[M]- 867.01251 277.9
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

patents stripe