CID 172891

Einecs 275-963-5

Structural Information

Molecular Formula
C27H21N7O15S4
SMILES
COC1=C(C=C(C=C1S(=O)(=O)O)NC2=NC=NC=C2)N=NC3=CC(=C(C=C3)N=NC4=C(C5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C27H21N7O15S4/c1-49-27-18(8-15(10-22(27)53(46,47)48)30-23-4-5-28-12-29-23)33-31-14-2-3-17(19(35)9-14)32-34-25-21(52(43,44)45)7-13-6-16(50(37,38)39)11-20(51(40,41)42)24(13)26(25)36/h2-12,35-36H,1H3,(H,28,29,30)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
AEFJMMDYZVFCSJ-UHFFFAOYSA-N
Compound name
8-hydroxy-7-[[2-hydroxy-4-[[2-methoxy-5-(pyrimidin-4-ylamino)-3-sulfophenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.99786 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.00514 258.6
[M+Na]+ 833.98708 271.6
[M-H]- 809.99058 260.0
[M+NH4]+ 829.03168 264.2
[M+K]+ 849.96102 256.7
[M+H-H2O]+ 793.99512 245.6
[M+HCOO]- 855.99606 265.3
[M+CH3COO]- 870.01171 268.1
[M+Na-2H]- 831.97253 276.9
[M]+ 810.99731 294.0
[M]- 810.99841 294.0
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.