CID 3007163

Schembl6369350

Structural Information

Molecular Formula
C27H33N3O4S
SMILES
CC1=NOC(=C1)[C@@H]2C[C@@](N([C@H]2C3=NC=CS3)C(=O)C4=CC=C(C=C4)C(C)(C)C)(CC(C)C)C(=O)O
InChI
InChI=1S/C27H33N3O4S/c1-16(2)14-27(25(32)33)15-20(21-13-17(3)29-34-21)22(23-28-11-12-35-23)30(27)24(31)18-7-9-19(10-8-18)26(4,5)6/h7-13,16,20,22H,14-15H2,1-6H3,(H,32,33)/t20-,22+,27-/m0/s1
InChIKey
GXYBTVWFXDGTTO-ZIHSNCGMSA-N
Compound name
(2S,4R,5R)-1-(4-tert-butylbenzoyl)-4-(3-methyl-1,2-oxazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

495.21918 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.22646 217.8
[M+Na]+ 518.20840 224.7
[M-H]- 494.21190 228.5
[M+NH4]+ 513.25300 227.2
[M+K]+ 534.18234 222.4
[M+H-H2O]+ 478.21644 212.2
[M+HCOO]- 540.21738 227.7
[M+CH3COO]- 554.23303 235.5
[M+Na-2H]- 516.19385 209.8
[M]+ 495.21863 224.8
[M]- 495.21973 224.8
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