CID 13425771

4-(toluene-4-sulfonyloxy)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester

Structural Information

Molecular Formula
C18H25NO7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2CC(N(C2)C(=O)OC(C)(C)C)C(=O)OC
InChI
InChI=1S/C18H25NO7S/c1-12-6-8-14(9-7-12)27(22,23)26-13-10-15(16(20)24-5)19(11-13)17(21)25-18(2,3)4/h6-9,13,15H,10-11H2,1-5H3
InChIKey
UKVKNGDXVREPDE-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 2-O-methyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

399.13516 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14244 191.2
[M+Na]+ 422.12438 196.8
[M-H]- 398.12788 196.6
[M+NH4]+ 417.16898 203.2
[M+K]+ 438.09832 196.0
[M+H-H2O]+ 382.13242 185.0
[M+HCOO]- 444.13336 202.9
[M+CH3COO]- 458.14901 215.7
[M+Na-2H]- 420.10983 190.0
[M]+ 399.13461 198.4
[M]- 399.13571 198.4
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

patents stripe