CID 136072365

Einecs 288-047-5

Structural Information

Molecular Formula
C24H20N4O15S4
SMILES
C1=CC2=C(C=C(C=C2S(=O)(=O)O)N=NC3=CC(=C(C=C3O)O)N=NC4=C(C=CC(=C4)S(=O)(=O)CCOS(=O)(=O)O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C24H20N4O15S4/c29-20-5-4-14(44(32,33)7-6-43-47(40,41)42)10-17(20)27-28-19-11-18(21(30)12-22(19)31)26-25-13-8-16-15(24(9-13)46(37,38)39)2-1-3-23(16)45(34,35)36/h1-5,8-12,29-31H,6-7H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKey
OGRUDXVFNINFRA-UHFFFAOYSA-N
Compound name
3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

731.9808 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.98808 241.4
[M+Na]+ 754.97002 253.9
[M-H]- 730.97352 244.3
[M+NH4]+ 750.01462 247.4
[M+K]+ 770.94396 241.1
[M+H-H2O]+ 714.97806 229.7
[M+HCOO]- 776.97900 248.9
[M+CH3COO]- 790.99465 273.7
[M+Na-2H]- 752.95547 262.6
[M]+ 731.98025 273.7
[M]- 731.98135 273.7
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