CID 3007209

Schembl6367839

Structural Information

Molecular Formula
C28H35N3O5S
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)OC)(CC(C)C)C(=O)O
InChI
InChI=1S/C28H35N3O5S/c1-16(2)14-28(26(33)34)15-19(21-12-17(3)30-36-21)23(24-29-10-11-37-24)31(28)25(32)18-8-9-20(27(4,5)6)22(13-18)35-7/h8-13,16,19,23H,14-15H2,1-7H3,(H,33,34)/t19-,23+,28-/m0/s1
InChIKey
YVMBVDWULDONIT-KPJDJKPDSA-N
Compound name
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-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

1
Patents

525.22974 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.23702 223.8
[M+Na]+ 548.21896 230.6
[M-H]- 524.22246 234.8
[M+NH4]+ 543.26356 232.2
[M+K]+ 564.19290 229.0
[M+H-H2O]+ 508.22700 218.6
[M+HCOO]- 570.22794 233.5
[M+CH3COO]- 584.24359 241.6
[M+Na-2H]- 546.20441 215.5
[M]+ 525.22919 233.0
[M]- 525.23029 233.0
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.