CID 136192369

125441-94-3

Structural Information

Molecular Formula
C32H32N8O7S
SMILES
C[N+]1=CN(C=C1)CCC(=O)NC2=CC=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)CC[N+]5=CC=CC(=C5)C(=O)N)S(=O)(=O)O
InChI
InChI=1S/C32H30N8O7S/c1-38-15-16-40(20-38)14-11-28(41)34-23-4-6-24(7-5-23)36-37-30-27(48(45,46)47)18-22-17-25(8-9-26(22)31(30)43)35-29(42)10-13-39-12-2-3-21(19-39)32(33)44/h2-9,12,15-20H,10-11,13-14H2,1H3,(H4-2,33,34,35,36,37,41,42,43,44,45,46,47)/p+2
InChIKey
WTTDJQFRMADTTI-UHFFFAOYSA-P
Compound name
7-[3-(3-carbamoylpyridin-1-ium-1-yl)propanoylamino]-4-hydroxy-3-[[4-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.2115 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.21878 240.4
[M+Na]+ 695.20072 241.9
[M+NH4]+ 690.24532 239.7
[M+K]+ 711.17466 238.0
[M-H]- 671.20422 234.0
[M+Na-2H]- 693.18617 251.5
[M]+ 672.21095 237.9
[M]- 672.21205 237.9
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.