CID 121442926

1956372-62-5

Structural Information

Molecular Formula
C17H23NO5
SMILES
CC(C)(C)OC(=O)N1[C@H](CC[C@H]1C(=O)OC)C2=CC=C(C=C2)O
InChI
InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-13(9-10-14(18)15(20)22-4)11-5-7-12(19)8-6-11/h5-8,13-14,19H,9-10H2,1-4H3/t13-,14+/m1/s1
InChIKey
UZIXDMLNUGOEHB-KGLIPLIRSA-N
Compound name
1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

321.15762 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.16490 175.0
[M+Na]+ 344.14684 180.6
[M-H]- 320.15034 179.2
[M+NH4]+ 339.19144 189.3
[M+K]+ 360.12078 179.2
[M+H-H2O]+ 304.15488 168.4
[M+HCOO]- 366.15582 191.4
[M+CH3COO]- 380.17147 203.5
[M+Na-2H]- 342.13229 173.8
[M]+ 321.15707 176.8
[M]- 321.15817 176.8
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