CID 136086354

114839-95-1

Structural Information

Molecular Formula
C29H22N6O15S3
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)N=NC3=CC(=C(C(=C3O)CO)O)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C=C5O)S(=O)(=O)O
InChI
InChI=1S/C29H22N6O15S3/c36-13-20-28(38)23(33-31-16-3-1-15(2-4-16)30-21-6-5-17(35(40)41)9-26(21)53(48,49)50)12-24(29(20)39)34-32-22-10-18(51(42,43)44)7-14-8-19(52(45,46)47)11-25(37)27(14)22/h1-12,30,36-39H,13H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
CUULCCVEYREWEI-UHFFFAOYSA-N
Compound name
4-[[2,4-dihydroxy-3-(hydroxymethyl)-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.0305 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.03778 242.4
[M+Na]+ 813.01972 249.3
[M+NH4]+ 808.06432 247.5
[M+K]+ 828.99366 247.4
[M-H]- 789.02322 241.7
[M+Na-2H]- 811.00517 270.7
[M]+ 790.02995 245.8
[M]- 790.03105 245.8
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.