CID 511078

Chembl345088

Structural Information

Molecular Formula
C23H29N3O5S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3S(=O)(=O)CC4=CC=CC=C4)N(C1=O)C(=O)C5CC5
InChI
InChI=1S/C23H29N3O5S/c1-15-20-18(26(21(15)27)22(28)17-9-10-17)11-13-24(20)23(29)19-8-5-12-25(19)32(30,31)14-16-6-3-2-4-7-16/h2-4,6-7,15,17-20H,5,8-14H2,1H3/t15-,18-,19-,20+/m0/s1
InChIKey
VTPNOCAYGQBYMT-MVJPYGJCSA-N
Compound name
(3aS,6S,6aR)-1-[(2S)-1-benzylsulfonylpyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

459.1828 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.19008 210.1
[M+Na]+ 482.17202 216.5
[M-H]- 458.17552 220.0
[M+NH4]+ 477.21662 216.7
[M+K]+ 498.14596 211.3
[M+H-H2O]+ 442.18006 205.6
[M+HCOO]- 504.18100 217.8
[M+CH3COO]- 518.19665 229.2
[M+Na-2H]- 480.15747 200.8
[M]+ 459.18225 213.4
[M]- 459.18335 213.4
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.