CID 6481322

(2s)-2-[(3as,6s,6ar)-4-(5-chloro-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
C30H32ClN5O4S
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(S5)C=CC(=C6)Cl
InChI
InChI=1S/C30H32ClN5O4S/c1-16(2)18-6-9-20(10-7-18)32-30(40)34-13-4-5-23(34)28(38)35-14-12-22-25(35)17(3)27(37)36(22)29(39)26-33-21-15-19(31)8-11-24(21)41-26/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,32,40)/t17-,22-,23-,25+/m0/s1
InChIKey
HPSOENLTVXGTBA-XVYJZYCRSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(5-chloro-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

593.18634 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.19362 242.0
[M+Na]+ 616.17556 247.7
[M-H]- 592.17906 254.2
[M+NH4]+ 611.22016 250.3
[M+K]+ 632.14950 243.7
[M+H-H2O]+ 576.18360 236.8
[M+HCOO]- 638.18454 245.4
[M+CH3COO]- 652.20019 247.8
[M+Na-2H]- 614.16101 227.4
[M]+ 593.18579 247.8
[M]- 593.18689 247.8
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.