CID 10142860

(2s,4s,5r)-1-(4-tert-butyl-3-methoxy-benzoyl)-2-isobutyl-4-pyrazin-2-yl-5-thiazol-2-yl-pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C28H34N4O4S
SMILES
CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC(=C(C=C2)C(C)(C)C)OC)C3=NC=CS3)C4=NC=CN=C4)C(=O)O
InChI
InChI=1S/C28H34N4O4S/c1-17(2)14-28(26(34)35)15-19(21-16-29-9-10-30-21)23(24-31-11-12-37-24)32(28)25(33)18-7-8-20(27(3,4)5)22(13-18)36-6/h7-13,16-17,19,23H,14-15H2,1-6H3,(H,34,35)/t19-,23-,28+/m1/s1
InChIKey
AINHHCSGRRHZJD-VZQQDINASA-N
Compound name
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

522.2301 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.23738 224.2
[M+Na]+ 545.21932 229.3
[M-H]- 521.22282 231.6
[M+NH4]+ 540.26392 230.0
[M+K]+ 561.19326 225.2
[M+H-H2O]+ 505.22736 215.7
[M+HCOO]- 567.22830 230.7
[M+CH3COO]- 581.24395 241.0
[M+Na-2H]- 543.20477 217.2
[M]+ 522.22955 228.8
[M]- 522.23065 228.8
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