CID 471357

1-[(tert-butoxycarbonyl)-l-(o-benzyl)-tyrosyl]-3-(r,s)-pyrrolidinol

Structural Information

Molecular Formula
C25H32N2O5
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N3CCC(C3)O
InChI
InChI=1S/C25H32N2O5/c1-25(2,3)32-24(30)26-22(23(29)27-14-13-20(28)16-27)15-18-9-11-21(12-10-18)31-17-19-7-5-4-6-8-19/h4-12,20,22,28H,13-17H2,1-3H3,(H,26,30)
InChIKey
CONRTTNVMDVTGO-UHFFFAOYSA-N
Compound name
tert-butyl N-[1-(3-hydroxypyrrolidin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.2311 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.23838 207.3
[M+Na]+ 463.22032 208.0
[M-H]- 439.22382 213.3
[M+NH4]+ 458.26492 215.0
[M+K]+ 479.19426 205.4
[M+H-H2O]+ 423.22836 197.8
[M+HCOO]- 485.22930 222.2
[M+CH3COO]- 499.24495 228.0
[M+Na-2H]- 461.20577 204.5
[M]+ 440.23055 207.3
[M]- 440.23165 207.3
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

No patent data available for this compound.