CID 71511817

1426129-50-1

Structural Information

Molecular Formula
C20H25NO3
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=C(C=C1)C2=CC=CC=C2)CO
InChI
InChI=1S/C20H25NO3/c1-20(2,3)24-19(23)21-18(14-22)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18,22H,13-14H2,1-3H3,(H,21,23)/t18-/m1/s1
InChIKey
TYQICOFAZDVKMK-GOSISDBHSA-N
Compound name
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

327.18344 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.190716 180.6
[M+Na]+ 350.172658 184.3
[M-H]- 326.176164 185.3
[M+NH4]+ 345.217263 193.3
[M+K]+ 366.146598 181.0
[M+H-H2O]+ 310.180700 172.6
[M+HCOO]- 372.181641 199.8
[M+CH3COO]- 386.197291 209.0
[M+Na-2H]- 348.158106 183.2
[M]+ 327.18289142 181.2
[M]- 327.18398858 181.2
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