CID 13817

Fast scarlet

Structural Information

Molecular Formula
C34H28N6O6S2
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)N)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N
InChI
InChI=1S/C34H28N6O6S2/c1-19-15-21(11-13-27(19)37-39-29-17-31(47(41,42)43)23-7-3-5-9-25(23)33(29)35)22-12-14-28(20(2)16-22)38-40-30-18-32(48(44,45)46)24-8-4-6-10-26(24)34(30)36/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46)
InChIKey
PYPYDHUIORYEHW-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

4993
Patents

680.1512 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.15848 255.2
[M+Na]+ 703.14042 261.1
[M-H]- 679.14392 268.4
[M+NH4]+ 698.18502 255.0
[M+K]+ 719.11436 256.3
[M+H-H2O]+ 663.14846 242.2
[M+HCOO]- 725.14940 270.0
[M+CH3COO]- 739.16505 289.2
[M+Na-2H]- 701.12587 266.1
[M]+ 680.15065 261.1
[M]- 680.15175 261.1
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.