CID 3007203

Schembl6367533

Structural Information

Molecular Formula
C28H36N4O5S
SMILES
CCC1=NC(=NO1)[C@@H]2C[C@@](N([C@H]2C3=NC=CS3)C(=O)C4=CC(=C(C=C4)C(C)(C)C)OC)(CC(C)C)C(=O)O
InChI
InChI=1S/C28H36N4O5S/c1-8-21-30-23(31-37-21)18-15-28(26(34)35,14-16(2)3)32(22(18)24-29-11-12-38-24)25(33)17-9-10-19(27(4,5)6)20(13-17)36-7/h9-13,16,18,22H,8,14-15H2,1-7H3,(H,34,35)/t18-,22-,28+/m1/s1
InChIKey
PQACTMKVHRLHBU-RENKFEOJSA-N
Compound name
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-ethyl-1,2,4-oxadiazol-3-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

2
Patents

540.24066 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.24794 226.3
[M+Na]+ 563.22988 233.0
[M-H]- 539.23338 236.2
[M+NH4]+ 558.27448 232.7
[M+K]+ 579.20382 231.3
[M+H-H2O]+ 523.23792 220.5
[M+HCOO]- 585.23886 234.8
[M+CH3COO]- 599.25451 244.2
[M+Na-2H]- 561.21533 217.8
[M]+ 540.24011 235.8
[M]- 540.24121 235.8
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