CID 506769

(2s,4r)-1-[(2s)-2-(benzenesulfonamido)-3-methyl-butanoyl]-4-benzyloxy-n-[(1s)-1-formylpropyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C27H35N3O6S
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NS(=O)(=O)C2=CC=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C27H35N3O6S/c1-4-21(17-31)28-26(32)24-15-22(36-18-20-11-7-5-8-12-20)16-30(24)27(33)25(19(2)3)29-37(34,35)23-13-9-6-10-14-23/h5-14,17,19,21-22,24-25,29H,4,15-16,18H2,1-3H3,(H,28,32)/t21-,22+,24-,25-/m0/s1
InChIKey
MIOURTBGTJJYHZ-VRUIKYSZSA-N
Compound name
(2S,4R)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.2247 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.23198 225.5
[M+Na]+ 552.21392 224.2
[M-H]- 528.21742 232.1
[M+NH4]+ 547.25852 229.7
[M+K]+ 568.18786 221.8
[M+H-H2O]+ 512.22196 216.1
[M+HCOO]- 574.22290 235.9
[M+CH3COO]- 588.23855 247.8
[M+Na-2H]- 550.19937 220.6
[M]+ 529.22415 228.0
[M]- 529.22525 228.0
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.