CID 175102

72639-33-9

Structural Information

Molecular Formula
C26H20ClN5O13S4
SMILES
CC1=C(C(=NC(=N1)S(=O)(=O)C)NC2=C(C=C(C(=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C26H20ClN5O13S4/c1-10-21(27)25(32-26(29-10)46(2,35)36)31-14-7-13(16(47(37,38)39)9-17(14)48(40,41)42)30-15-8-18(49(43,44)45)22(28)20-19(15)23(33)11-5-3-4-6-12(11)24(20)34/h3-9,30H,28H2,1-2H3,(H,29,31,32)(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKey
RPUIVZKHEWJYFS-UHFFFAOYSA-N
Compound name
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-6-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.9629 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.97018 229.0
[M+Na]+ 795.95212 243.1
[M-H]- 771.95562 230.1
[M+NH4]+ 790.99672 235.0
[M+K]+ 811.92606 227.2
[M+H-H2O]+ 755.96016 218.4
[M+HCOO]- 817.96110 236.8
[M+CH3COO]- 831.97675 240.5
[M+Na-2H]- 793.93757 247.3
[M]+ 772.96235 262.5
[M]- 772.96345 262.5
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.