CID 3007165

Schembl6368464

Structural Information

Molecular Formula
C26H31N3O3S2
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=CS4)C(=O)O
InChI
InChI=1S/C26H31N3O3S2/c1-16(2)14-26(24(31)32)15-19(21-27-10-12-33-21)20(22-28-11-13-34-22)29(26)23(30)17-6-8-18(9-7-17)25(3,4)5/h6-13,16,19-20H,14-15H2,1-5H3,(H,31,32)/t19-,20-,26+/m1/s1
InChIKey
UGTLGGVUCMSUEB-KYTVRQNUSA-N
Compound name
(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4,5-bis(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

497.1807 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.18798 217.8
[M+Na]+ 520.16992 225.2
[M-H]- 496.17342 227.4
[M+NH4]+ 515.21452 229.0
[M+K]+ 536.14386 220.8
[M+H-H2O]+ 480.17796 212.9
[M+HCOO]- 542.17890 224.1
[M+CH3COO]- 556.19455 232.5
[M+Na-2H]- 518.15537 210.0
[M]+ 497.18015 223.9
[M]- 497.18125 223.9
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