CID 492382

Schembl6575769

Structural Information

Molecular Formula
C28H36ClN3O5
SMILES
CCC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)C3[C@@H](CN[C@@H]3C(=O)NC(C)(C)C)Cl)O
InChI
InChI=1S/C28H36ClN3O5/c1-5-17-18(12-9-13-21(17)33)26(36)31-20(14-16-10-7-6-8-11-16)24(34)25(35)22-19(29)15-30-23(22)27(37)32-28(2,3)4/h6-13,19-20,22-24,30,33-34H,5,14-15H2,1-4H3,(H,31,36)(H,32,37)/t19-,20+,22?,23+,24+/m1/s1
InChIKey
PJAKYCZLEXWQFQ-CSGPRLQLSA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-3-[(2S,3S)-3-[(2-ethyl-3-hydroxybenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

529.2344 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.24168 225.9
[M+Na]+ 552.22362 225.6
[M-H]- 528.22712 229.7
[M+NH4]+ 547.26822 229.6
[M+K]+ 568.19756 221.0
[M+H-H2O]+ 512.23166 218.3
[M+HCOO]- 574.23260 231.8
[M+CH3COO]- 588.24825 245.9
[M+Na-2H]- 550.20907 218.4
[M]+ 529.23385 224.5
[M]- 529.23495 224.5
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

No patent data available for this compound.