CID 169807

Dtxsid201341407

Structural Information

Molecular Formula
C18H17N3O14S4
SMILES
C1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)O)O)N=NC2=C(C3=C(C=CC(=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C18H17N3O14S4/c19-11-2-4-14(37(26,27)28)10-8-15(38(29,30)31)17(18(23)16(10)11)21-20-12-3-1-9(7-13(12)22)36(24,25)6-5-35-39(32,33)34/h1-4,7-8,22-23H,5-6,19H2,(H,26,27,28)(H,29,30,31)(H,32,33,34)
InChIKey
HREXFNSJUKNZIV-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

626.95935 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.96663 214.9
[M+Na]+ 649.94857 221.1
[M+NH4]+ 644.99317 218.0
[M+K]+ 665.92251 219.4
[M-H]- 625.95207 211.4
[M+Na-2H]- 647.93402 238.8
[M]+ 626.95880 215.9
[M]- 626.95990 215.9
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