CID 3007151

(2s,4r,5r)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-thiazol-2-yl-4-(1h-1,2,4-triazol-3-yl)pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C25H31N5O3S
SMILES
CC(C)C[C@]1(C[C@H]([C@@H](N1C(=O)C2=CC=C(C=C2)C(C)(C)C)C3=NC=CS3)C4=NC=NN4)C(=O)O
InChI
InChI=1S/C25H31N5O3S/c1-15(2)12-25(23(32)33)13-18(20-27-14-28-29-20)19(21-26-10-11-34-21)30(25)22(31)16-6-8-17(9-7-16)24(3,4)5/h6-11,14-15,18-19H,12-13H2,1-5H3,(H,32,33)(H,27,28,29)/t18-,19-,25+/m1/s1
InChIKey
YPSDAWBBZCQEAT-RRQZXNHTSA-N
Compound name
(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)-4-(1H-1,2,4-triazol-5-yl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

481.21475 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.22203 212.7
[M+Na]+ 504.20397 219.2
[M-H]- 480.20747 219.4
[M+NH4]+ 499.24857 220.5
[M+K]+ 520.17791 214.9
[M+H-H2O]+ 464.21201 205.6
[M+HCOO]- 526.21295 220.0
[M+CH3COO]- 540.22860 229.4
[M+Na-2H]- 502.18942 205.1
[M]+ 481.21420 216.0
[M]- 481.21530 216.0
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.