CID 6481319

(2s)-2-[(3as,6s,6ar)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-1-carbonyl]-n-(4-isopropylphenyl)pyrrolidine-1-carboxamide

Structural Information

Molecular Formula
C32H37N5O5S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)NC4=CC=C(C=C4)C(C)C)N(C1=O)C(=O)C5=NC6=C(C=CC(=C6S5)C)OC
InChI
InChI=1S/C32H37N5O5S/c1-17(2)20-9-11-21(12-10-20)33-32(41)35-15-6-7-23(35)30(39)36-16-14-22-26(36)19(4)29(38)37(22)31(40)28-34-25-24(42-5)13-8-18(3)27(25)43-28/h8-13,17,19,22-23,26H,6-7,14-16H2,1-5H3,(H,33,41)/t19-,22-,23-,26+/m0/s1
InChIKey
QRXFSTCDYPIAQQ-RZOLNQLPSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
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 243.6
[M+Na]+ 626.24072 247.8
[M-H]- 602.24422 255.8
[M+NH4]+ 621.28532 250.6
[M+K]+ 642.21466 245.3
[M+H-H2O]+ 586.24876 238.9
[M+HCOO]- 648.24970 250.8
[M+CH3COO]- 662.26535 249.1
[M+Na-2H]- 624.22617 228.8
[M]+ 603.25095 249.4
[M]- 603.25205 249.4
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.