CID 445018

1-benzyl-3-(4-methoxy-benzenesulfonyl)-6-oxo-hexahydro-pyrimidine-4-carboxylic acid hydroxyamide

Structural Information

Molecular Formula
C19H21N3O6S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N2CN(C(=O)C[C@@H]2C(=O)NO)CC3=CC=CC=C3
InChI
InChI=1S/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1
InChIKey
SUSMVCKSLVPRCL-QGZVFWFLSA-N
Compound name
(4R)-1-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

419.1151 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.12238 194.9
[M+Na]+ 442.10432 199.6
[M-H]- 418.10782 200.0
[M+NH4]+ 437.14892 200.8
[M+K]+ 458.07826 195.2
[M+H-H2O]+ 402.11236 185.0
[M+HCOO]- 464.11330 205.6
[M+CH3COO]- 478.12895 221.3
[M+Na-2H]- 440.08977 196.0
[M]+ 419.11455 195.4
[M]- 419.11565 195.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe