CID 511122

Chembl342871

Structural Information

Molecular Formula
C32H37N5O5S
SMILES
CCOC(=O)C1=CC2=C(C=C1)N=C(S2)N3[C@H]4CCN([C@@H]4[C@@H](C3=O)C)C(=O)[C@@H]5CCCN5C(=O)NC6=CC=C(C=C6)C(C)C
InChI
InChI=1S/C32H37N5O5S/c1-5-42-30(40)21-10-13-23-26(17-21)43-32(34-23)37-24-14-16-36(27(24)19(4)28(37)38)29(39)25-7-6-15-35(25)31(41)33-22-11-8-20(9-12-22)18(2)3/h8-13,17-19,24-25,27H,5-7,14-16H2,1-4H3,(H,33,41)/t19-,24-,25-,27+/m0/s1
InChIKey
JJABEABTDZJVIG-DKGXBISFSA-N
Compound name
ethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

603.2515 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.25878 242.8
[M+Na]+ 626.24072 246.3
[M-H]- 602.24422 254.6
[M+NH4]+ 621.28532 249.5
[M+K]+ 642.21466 243.8
[M+H-H2O]+ 586.24876 237.6
[M+HCOO]- 648.24970 250.1
[M+CH3COO]- 662.26535 248.1
[M+Na-2H]- 624.22617 228.5
[M]+ 603.25095 248.2
[M]- 603.25205 248.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.