CID 169345

Einecs 250-758-3

Structural Information

Molecular Formula
C20H24N4O9S3
SMILES
CC(=O)[C@@H](C(=O)NC1=C(C=C(C=C1)OC)OC)N=NC2=CC=C(C=C2)S(=O)(=O)NCCOS(=O)(=S)O
InChI
InChI=1S/C20H24N4O9S3/c1-13(25)19(20(26)22-17-9-6-15(31-2)12-18(17)32-3)24-23-14-4-7-16(8-5-14)35(27,28)21-10-11-33-36(29,30)34/h4-9,12,19,21H,10-11H2,1-3H3,(H,22,26)(H,29,30,34)/t19-/m0/s1
InChIKey
WYLWAMAOWMPHKX-IBGZPJMESA-N
Compound name
(2S)-N-(2,4-dimethoxyphenyl)-2-[[4-(2-hydroxysulfonothioyloxyethylsulfamoyl)phenyl]diazenyl]-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.07056 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.07784 223.5
[M+Na]+ 583.05978 223.0
[M-H]- 559.06328 226.9
[M+NH4]+ 578.10438 225.4
[M+K]+ 599.03372 218.1
[M+H-H2O]+ 543.06782 212.9
[M+HCOO]- 605.06876 230.1
[M+CH3COO]- 619.08441 253.2
[M+Na-2H]- 581.04523 229.7
[M]+ 560.07001 229.6
[M]- 560.07111 229.6
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.