CID 490607

(3as,6s,6ar)-4-acetyl-6-methyl-1-[2-[(2r)-1-(p-tolylsulfonyl)pyrrolidin-2-yl]acetyl]-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrol-5-one

Structural Information

Molecular Formula
C22H29N3O5S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)C[C@H]3CCCN3S(=O)(=O)C4=CC=C(C=C4)C)N(C1=O)C(=O)C
InChI
InChI=1S/C22H29N3O5S/c1-14-6-8-18(9-7-14)31(29,30)24-11-4-5-17(24)13-20(27)23-12-10-19-21(23)15(2)22(28)25(19)16(3)26/h6-9,15,17,19,21H,4-5,10-13H2,1-3H3/t15-,17+,19-,21+/m0/s1
InChIKey
HJFLGSTWZHXSQV-YYKUARIBSA-N
Compound name
(3aS,6S,6aR)-4-acetyl-6-methyl-1-[2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.1828 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.19008 209.6
[M+Na]+ 470.17202 215.6
[M-H]- 446.17552 217.3
[M+NH4]+ 465.21662 221.8
[M+K]+ 486.14596 212.7
[M+H-H2O]+ 430.18006 204.6
[M+HCOO]- 492.18100 217.4
[M+CH3COO]- 506.19665 227.7
[M+Na-2H]- 468.15747 199.8
[M]+ 447.18225 212.0
[M]- 447.18335 212.0
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.