CID 370113

Nsc642663

Structural Information

Molecular Formula
C33H24N6O15S4
SMILES
C1=CC(=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C33H24N6O15S4/c40-31-25-11-5-21(13-17(25)15-27(57(49,50)51)29(31)38-36-19-1-7-23(8-2-19)55(43,44)45)34-33(42)35-22-6-12-26-18(14-22)16-28(58(52,53)54)30(32(26)41)39-37-20-3-9-24(10-4-20)56(46,47)48/h1-16,40-41H,(H2,34,35,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
QSMGUIQLIHNZIJ-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-7-sulfo-6-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.01825 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.02553 276.0
[M+Na]+ 895.00747 289.7
[M-H]- 871.01097 281.4
[M+NH4]+ 890.05207 283.3
[M+K]+ 910.98141 277.3
[M+H-H2O]+ 855.01551 262.8
[M+HCOO]- 917.01645 283.9
[M+CH3COO]- 931.03210 286.3
[M+Na-2H]- 892.99292 300.2
[M]+ 872.01770 318.9
[M]- 872.01880 318.9
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

No patent data available for this compound.