CID 156025103

Einecs 277-474-2

Structural Information

Molecular Formula
C27H23Cl2N13O12S3
SMILES
CCN1C(=C(C(=C(C1=O)C(=O)N)C)N=NC2=C(C=C(C(=C2)NC3=NC(=NC(=N3)C4=CC(=C(C=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)N)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C27H23Cl2N13O12S3/c1-3-42-21(44)17(19(30)43)9(2)18(22(42)45)41-40-13-7-12(15(56(49,50)51)8-16(13)57(52,53)54)33-26-35-20(34-23(28)37-26)10-4-5-14(55(46,47)48)11(6-10)32-27-38-24(29)36-25(31)39-27/h4-8,45H,3H2,1-2H3,(H2,30,43)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,33,34,35,37)(H3,31,32,36,38,39)
InChIKey
ZTZBGRQKKSZWAB-UHFFFAOYSA-N
Compound name
4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxopyridin-3-yl)diazenyl]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

887.0128 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.02008 244.5
[M+Na]+ 910.00202 256.1
[M-H]- 886.00552 240.0
[M+NH4]+ 905.04662 247.9
[M+K]+ 925.97596 237.7
[M+H-H2O]+ 870.01006 229.6
[M+HCOO]- 932.01100 249.1
[M+CH3COO]- 946.02665 252.3
[M+Na-2H]- 907.98747 258.8
[M]+ 887.01225 278.4
[M]- 887.01335 278.4
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.