CID 44144886

Ec 410-150-2

Structural Information

Molecular Formula
C24H25N5O6S
SMILES
CCC(COC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)O)NC(=O)C)O
InChI
InChI=1S/C24H25N5O6S/c1-3-20(31)15-35-21-10-7-17(8-11-21)26-27-19-9-12-23(24(14-19)25-16(2)30)29-28-18-5-4-6-22(13-18)36(32,33)34/h4-14,20,31H,3,15H2,1-2H3,(H,25,30)(H,32,33,34)
InChIKey
NBFGZTULMMFGLF-UHFFFAOYSA-N
Compound name
3-[[2-acetamido-4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

511.15256 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.15984 218.3
[M+Na]+ 534.14178 221.1
[M-H]- 510.14528 229.7
[M+NH4]+ 529.18638 223.6
[M+K]+ 550.11572 218.7
[M+H-H2O]+ 494.14982 206.1
[M+HCOO]- 556.15076 241.1
[M+CH3COO]- 570.16641 256.0
[M+Na-2H]- 532.12723 222.8
[M]+ 511.15201 224.3
[M]- 511.15311 224.3
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.