CID 3007188

Schembl6373620

Structural Information

Molecular Formula
C25H29BrN4O3S2
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(=NS4)Br)C(=O)O
InChI
InChI=1S/C25H29BrN4O3S2/c1-14(2)12-25(22(32)33)13-17(19-28-23(26)29-35-19)18(20-27-10-11-34-20)30(25)21(31)15-6-8-16(9-7-15)24(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,32,33)/t17-,18-,25+/m1/s1
InChIKey
KSAJKTUWTMMBRH-GAKIBJFNSA-N
Compound name
(2S,4R,5R)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-(4-tert-butylbenzoyl)-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

4
Patents

576.0864 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.09368 208.0
[M+Na]+ 599.07562 219.7
[M-H]- 575.07912 219.5
[M+NH4]+ 594.12022 219.7
[M+K]+ 615.04956 208.9
[M+H-H2O]+ 559.08366 210.7
[M+HCOO]- 621.08460 213.0
[M+CH3COO]- 635.10025 239.4
[M+Na-2H]- 597.06107 203.6
[M]+ 576.08585 232.6
[M]- 576.08695 232.6
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