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
2
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 248.4
[M+Na]+ 695.20072 248.5
[M-H]- 671.20422 258.3
[M+NH4]+ 690.24532 243.2
[M+K]+ 711.17466 233.9
[M+H-H2O]+ 655.20876 240.9
[M+HCOO]- 717.20970 261.9
[M+CH3COO]- 731.22535 264.8
[M+Na-2H]- 693.18617 266.0
[M]+ 672.21095 304.8
[M]- 672.21205 304.8
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.