CID 468576

Chembl329097

Structural Information

Molecular Formula
C18H26N2O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC(C2)O
InChI
InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)19-15(11-13-7-5-4-6-8-13)16(22)20-10-9-14(21)12-20/h4-8,14-15,21H,9-12H2,1-3H3,(H,19,23)/t14?,15-/m0/s1
InChIKey
VNZUCKZRKLDYEZ-LOACHALJSA-N
Compound name
tert-butyl N-[(2S)-1-(3-hydroxypyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

334.18927 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.19655 181.3
[M+Na]+ 357.17849 183.5
[M-H]- 333.18199 184.4
[M+NH4]+ 352.22309 193.9
[M+K]+ 373.15243 181.7
[M+H-H2O]+ 317.18653 173.6
[M+HCOO]- 379.18747 197.1
[M+CH3COO]- 393.20312 207.8
[M+Na-2H]- 355.16394 180.0
[M]+ 334.18872 179.7
[M]- 334.18982 179.7
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

patents stripe