CID 286566

Nsc690773

Structural Information

Molecular Formula
C21H23NO7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2CC(N(C2)C(=O)OCC3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C21H23NO7S/c1-15-8-10-18(11-9-15)30(25,26)29-17-12-19(20(23)27-2)22(13-17)21(24)28-14-16-6-4-3-5-7-16/h3-11,17,19H,12-14H2,1-2H3
InChIKey
CRGZVZQOSILHGM-UHFFFAOYSA-N
Compound name
1-O-benzyl 2-O-methyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

433.11954 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.12682 200.4
[M+Na]+ 456.10876 205.6
[M-H]- 432.11226 208.8
[M+NH4]+ 451.15336 210.2
[M+K]+ 472.08270 203.3
[M+H-H2O]+ 416.11680 192.1
[M+HCOO]- 478.11774 214.0
[M+CH3COO]- 492.13339 220.9
[M+Na-2H]- 454.09421 198.4
[M]+ 433.11899 206.5
[M]- 433.12009 206.5
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