CID 130624108

Rac-(3r,4s)-1-benzyl-4-({[(tert-butoxy)carbonyl]amino}methyl)pyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C18H26N2O4
SMILES
CC(C)(C)OC(=O)NC[C@@H]1CN(C[C@H]1C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)19-9-14-11-20(12-15(14)16(21)22)10-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,23)(H,21,22)/t14-,15-/m1/s1
InChIKey
WTUJEDVMNMOZDO-HUUCEWRRSA-N
Compound name
(3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.18927 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.19655 181.1
[M+Na]+ 357.17849 184.4
[M-H]- 333.18199 184.5
[M+NH4]+ 352.22309 194.0
[M+K]+ 373.15243 182.1
[M+H-H2O]+ 317.18653 173.5
[M+HCOO]- 379.18747 197.9
[M+CH3COO]- 393.20312 208.8
[M+Na-2H]- 355.16394 180.2
[M]+ 334.18872 180.6
[M]- 334.18982 180.6
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.