CID 3007170

(2r,4s,5r)-2-benzyl-1-(4-tert-butylbenzoyl)-4-(1,3,4-oxadiazol-2-yl)-5-thiazol-2-yl-pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C28H28N4O4S
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)N2[C@H]([C@H](C[C@@]2(CC3=CC=CC=C3)C(=O)O)C4=NN=CO4)C5=NC=CS5
InChI
InChI=1S/C28H28N4O4S/c1-27(2,3)20-11-9-19(10-12-20)25(33)32-22(24-29-13-14-37-24)21(23-31-30-17-36-23)16-28(32,26(34)35)15-18-7-5-4-6-8-18/h4-14,17,21-22H,15-16H2,1-3H3,(H,34,35)/t21-,22+,28-/m0/s1
InChIKey
VLVYFCPYIHUAPZ-TYPXCFOJSA-N
Compound name
(2R,4S,5R)-2-benzyl-1-(4-tert-butylbenzoyl)-4-(1,3,4-oxadiazol-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.1831 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.19038 219.5
[M+Na]+ 539.17232 226.8
[M-H]- 515.17582 232.2
[M+NH4]+ 534.21692 225.9
[M+K]+ 555.14626 223.5
[M+H-H2O]+ 499.18036 211.8
[M+HCOO]- 561.18130 230.2
[M+CH3COO]- 575.19695 227.4
[M+Na-2H]- 537.15777 213.8
[M]+ 516.18255 224.7
[M]- 516.18365 224.7
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.