CID 3007167

Schembl6367559

Structural Information

Molecular Formula
C25H30N4O4S
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=CO4)C(=O)O
InChI
InChI=1S/C25H30N4O4S/c1-15(2)12-25(23(31)32)13-18(20-28-27-14-33-20)19(21-26-10-11-34-21)29(25)22(30)16-6-8-17(9-7-16)24(3,4)5/h6-11,14-15,18-19H,12-13H2,1-5H3,(H,31,32)/t18-,19-,25+/m1/s1
InChIKey
ZOOJHMKBHJVQRI-RRQZXNHTSA-N
Compound name
(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-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

1
Patents

482.1988 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.20608 212.5
[M+Na]+ 505.18802 219.5
[M-H]- 481.19152 222.1
[M+NH4]+ 500.23262 220.9
[M+K]+ 521.16196 217.4
[M+H-H2O]+ 465.19606 206.2
[M+HCOO]- 527.19700 221.9
[M+CH3COO]- 541.21265 231.2
[M+Na-2H]- 503.17347 205.7
[M]+ 482.19825 218.9
[M]- 482.19935 218.9
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