CID 469343

(2-ethyl-3-hydroxy)benzoyl-(2s,3s)-ahpba-4(s)-cl-pro-nh-t-bu

Structural Information

Molecular Formula
C28H36ClN3O5
SMILES
CCC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3C[C@H](C[C@H]3C(=O)NC(C)(C)C)Cl)O
InChI
InChI=1S/C28H36ClN3O5/c1-5-19-20(12-9-13-23(19)33)25(35)30-21(14-17-10-7-6-8-11-17)24(34)27(37)32-16-18(29)15-22(32)26(36)31-28(2,3)4/h6-13,18,21-22,24,33-34H,5,14-16H2,1-4H3,(H,30,35)(H,31,36)/t18-,21-,22-,24-/m0/s1
InChIKey
CXFJYDPGWULAOP-CKLTXHEASA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(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

1
References

0
Patents

529.2344 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.24168 226.7
[M+Na]+ 552.22362 226.9
[M-H]- 528.22712 231.8
[M+NH4]+ 547.26822 231.2
[M+K]+ 568.19756 222.9
[M+H-H2O]+ 512.23166 218.8
[M+HCOO]- 574.23260 234.1
[M+CH3COO]- 588.24825 247.2
[M+Na-2H]- 550.20907 219.5
[M]+ 529.23385 227.0
[M]- 529.23495 227.0
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.