CID 165359925

Dtxsid501377433

Structural Information

Molecular Formula
C29H21N9O10S2
SMILES
COC1=C(C=CC(=C1)N=NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC=C(C=C4)N=NC5=C(N=C(N=C5O)NC#N)O
InChI
InChI=1S/C29H21N9O10S2/c1-48-23-12-19(37-36-18-7-4-16-10-20(49(42,43)44)13-24(21(16)11-18)50(45,46)47)8-9-22(23)32-26(39)15-2-5-17(6-3-15)35-38-25-27(40)33-29(31-14-30)34-28(25)41/h2-13H,1H3,(H,32,39)(H,42,43,44)(H,45,46,47)(H3,31,33,34,40,41)
InChIKey
MIAQEBLWTNFTJO-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[[2-(cyanoamino)-4,6-dihydroxypyrimidin-5-yl]diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.08527 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.09255 273.4
[M+Na]+ 742.07449 281.2
[M-H]- 718.07799 267.3
[M+NH4]+ 737.11909 275.5
[M+K]+ 758.04843 270.1
[M+H-H2O]+ 702.08253 256.2
[M+HCOO]- 764.08347 276.3
[M+CH3COO]- 778.09912 278.8
[M+Na-2H]- 740.05994 291.9
[M]+ 719.08472 305.2
[M]- 719.08582 305.2
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.