CID 135853761

93941-80-1

Structural Information

Molecular Formula
C27H24Cl2N14O12S3
SMILES
CCN1C(=C(C(=C(C1=O)C(=O)N)C)N=NC2=C(C=C(C(=C2)NC3=NC(=NC(=N3)NC4=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/C27H24Cl2N14O12S3/c1-3-43-20(45)17(19(30)44)9(2)18(21(43)46)42-41-13-7-12(15(57(50,51)52)8-16(13)58(53,54)55)34-27-38-23(29)37-25(40-27)32-10-4-5-14(56(47,48)49)11(6-10)33-26-36-22(28)35-24(31)39-26/h4-8,46H,3H2,1-2H3,(H2,30,44)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,31,33,35,36,39)(H2,32,34,37,38,40)
InChIKey
NGXJTOMGAJYYDH-UHFFFAOYSA-N
Compound name
4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-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
2
Annotation Hits

0
References

5
Patents

902.02374 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.03102 224.5
[M+Na]+ 925.01296 233.6
[M+NH4]+ 920.05756 231.3
[M+K]+ 940.98690 232.0
[M-H]- 901.01646 226.0
[M+Na-2H]- 922.99841 250.2
[M]+ 902.02319 229.4
[M]- 902.02429 229.4
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

patents stripe