CID 54692280

Schembl2893719

Structural Information

Molecular Formula
C19H21N3O4
SMILES
CC(C)N1C(=O)C(=C2C(=O)N3[C@@H](CC[C@@H]3C4=CC=CC=C4)CN2C1=O)O
InChI
InChI=1S/C19H21N3O4/c1-11(2)21-18(25)16(23)15-17(24)22-13(10-20(15)19(21)26)8-9-14(22)12-6-4-3-5-7-12/h3-7,11,13-14,23H,8-10H2,1-2H3/t13-,14+/m0/s1
InChIKey
VIHSGTYNCCCKRJ-UONOGXRCSA-N
Compound name
(3S,6R)-10-hydroxy-6-phenyl-12-propan-2-yl-1,7,12-triazatricyclo[7.4.0.03,7]tridec-9-ene-8,11,13-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

355.1532 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.16048 184.2
[M+Na]+ 378.14242 193.8
[M-H]- 354.14592 188.1
[M+NH4]+ 373.18702 196.4
[M+K]+ 394.11636 188.1
[M+H-H2O]+ 338.15046 175.2
[M+HCOO]- 400.15140 197.2
[M+CH3COO]- 414.16705 193.7
[M+Na-2H]- 376.12787 183.2
[M]+ 355.15265 184.4
[M]- 355.15375 184.4
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

patents stripe