CID 135824765

Dtxsid201341207

Structural Information

Molecular Formula
C23H16N6O13S2
SMILES
C1=CC(=C(C2=C1C(=CC(=C2)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O)O)N=NC4=CC(=CC(=C4O)C(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C23H16N6O13S2/c24-15-2-1-12-13(20(15)28-27-17-8-11(43(37,38)39)7-14(21(17)31)23(33)34)3-9(4-18(12)30)25-26-16-5-10(29(35)36)6-19(22(16)32)44(40,41)42/h1-8,30-32H,24H2,(H,33,34)(H,37,38,39)(H,40,41,42)
InChIKey
SBWKNSHQUQXPCR-UHFFFAOYSA-N
Compound name
3-[[2-amino-5-hydroxy-7-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]-2-hydroxy-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

648.02167 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.02895 232.7
[M+Na]+ 671.01089 242.1
[M-H]- 647.01439 236.4
[M+NH4]+ 666.05549 239.3
[M+K]+ 686.98483 234.6
[M+H-H2O]+ 631.01893 220.2
[M+HCOO]- 693.01987 240.9
[M+CH3COO]- 707.03552 266.0
[M+Na-2H]- 668.99634 268.9
[M]+ 648.02112 278.2
[M]- 648.02222 278.2
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.