CID 490604

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

Structural Information

Molecular Formula
C17H22N2O4S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2S(=O)(=O)CCC3=CC=CC=C3)N(C1=O)C(=O)C
InChI
InChI=1S/C17H22N2O4S/c1-12-16-15(19(13(2)20)17(12)21)8-10-18(16)24(22,23)11-9-14-6-4-3-5-7-14/h3-7,12,15-16H,8-11H2,1-2H3/t12-,15-,16+/m0/s1
InChIKey
HUXNUFWWXLFVLL-VBNZEHGJSA-N
Compound name
(3aS,6S,6aR)-4-acetyl-6-methyl-1-(2-phenylethylsulfonyl)-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

350.13004 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13732 184.2
[M+Na]+ 373.11926 192.2
[M-H]- 349.12276 189.7
[M+NH4]+ 368.16386 200.1
[M+K]+ 389.09320 188.6
[M+H-H2O]+ 333.12730 178.5
[M+HCOO]- 395.12824 196.1
[M+CH3COO]- 409.14389 209.1
[M+Na-2H]- 371.10471 180.6
[M]+ 350.12949 187.6
[M]- 350.13059 187.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.