CID 3007155

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

Structural Information

Molecular Formula
C26H33N5O3S
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=NN(C=N4)C)C(=O)O
InChI
InChI=1S/C26H33N5O3S/c1-16(2)13-26(24(33)34)14-19(21-28-15-30(6)29-21)20(22-27-11-12-35-22)31(26)23(32)17-7-9-18(10-8-17)25(3,4)5/h7-12,15-16,19-20H,13-14H2,1-6H3,(H,33,34)/t19-,20-,26+/m1/s1
InChIKey
TYBSOTVXFDCAOS-KYTVRQNUSA-N
Compound name
(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(1-methyl-1,2,4-triazol-3-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

495.2304 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.23768 216.6
[M+Na]+ 518.21962 223.9
[M-H]- 494.22312 224.7
[M+NH4]+ 513.26422 224.8
[M+K]+ 534.19356 220.0
[M+H-H2O]+ 478.22766 209.4
[M+HCOO]- 540.22860 225.0
[M+CH3COO]- 554.24425 235.5
[M+Na-2H]- 516.20507 208.2
[M]+ 495.22985 222.4
[M]- 495.23095 222.4
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.