CID 6323528

{1-[2-(1-formyl-propyl)-3-methanesulfonylamino-pyrrolidine-1-carbonyl]-2-methyl-propyl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C19H35N3O6S
SMILES
CC[C@H](C=O)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)NS(=O)(=O)C
InChI
InChI=1S/C19H35N3O6S/c1-8-13(11-23)16-14(21-29(7,26)27)9-10-22(16)17(24)15(12(2)3)20-18(25)28-19(4,5)6/h11-16,21H,8-10H2,1-7H3,(H,20,25)/t13-,14+,15+,16-/m1/s1
InChIKey
NOWIRVOXJOWTSQ-FXUDXRNXSA-N
Compound name
tert-butyl N-[(2S)-1-[(2R,3S)-3-(methanesulfonamido)-2-[(2S)-1-oxobutan-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.22467 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.23195 201.8
[M+Na]+ 456.21389 202.5
[M-H]- 432.21739 202.7
[M+NH4]+ 451.25849 211.5
[M+K]+ 472.18783 202.4
[M+H-H2O]+ 416.22193 195.7
[M+HCOO]- 478.22287 210.4
[M+CH3COO]- 492.23852 231.5
[M+Na-2H]- 454.19934 197.0
[M]+ 433.22412 205.9
[M]- 433.22522 205.9
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

No patent data available for this compound.