CID 165366810

3-((4-acetamido-2-sulfophenyl)diazenyl)-4,5-dihydroxy-6-((4-nitro-2-sulfophenyl)diazenyl)naphthalene-2,7-disulfonic acid

Structural Information

Molecular Formula
C24H18N6O17S4
SMILES
CC(=O)NC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C(=C(C3=C2O)O)N=NC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H18N6O17S4/c1-10(31)25-12-2-4-14(16(8-12)48(36,37)38)26-28-21-18(50(42,43)44)6-11-7-19(51(45,46)47)22(24(33)20(11)23(21)32)29-27-15-5-3-13(30(34)35)9-17(15)49(39,40)41/h2-9,32-33H,1H3,(H,25,31)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKey
JYLVOZRCFQZJNB-UHFFFAOYSA-N
Compound name
3-[(4-acetamido-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

789.9611 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.96838 238.7
[M+Na]+ 812.95032 250.3
[M-H]- 788.95382 245.0
[M+NH4]+ 807.99492 246.4
[M+K]+ 828.92426 239.7
[M+H-H2O]+ 772.95836 229.2
[M+HCOO]- 834.95930 247.8
[M+CH3COO]- 848.97495 278.7
[M+Na-2H]- 810.93577 272.9
[M]+ 789.96055 285.3
[M]- 789.96165 285.3
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.