CID 471320

(4r,5s,6s)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenyl-ethyl)-5-hydroxy-hexahydropyrimidin-2-one

Structural Information

Molecular Formula
C27H33FN2O2
SMILES
C1CC1CN2[C@@H]([C@@H]([C@H](N(C2=O)CC3CC3)C(CC4=CC=CC=C4)F)O)CC5=CC=CC=C5
InChI
InChI=1S/C27H33FN2O2/c28-23(15-19-7-3-1-4-8-19)25-26(31)24(16-20-9-5-2-6-10-20)29(17-21-11-12-21)27(32)30(25)18-22-13-14-22/h1-10,21-26,31H,11-18H2/t23?,24-,25-,26+/m1/s1
InChIKey
QVZZPHLKLCSRAI-RPQAKUOQSA-N
Compound name
(4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.2526 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.25988 205.4
[M+Na]+ 459.24182 209.1
[M-H]- 435.24532 212.9
[M+NH4]+ 454.28642 201.7
[M+K]+ 475.21576 203.0
[M+H-H2O]+ 419.24986 195.1
[M+HCOO]- 481.25080 216.6
[M+CH3COO]- 495.26645 209.3
[M+Na-2H]- 457.22727 200.1
[M]+ 436.25205 204.7
[M]- 436.25315 204.7
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

No patent data available for this compound.