CID 490612

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

Structural Information

Molecular Formula
C26H32N4O5S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)C3CCCN3S(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)N(C1=O)C(=O)C
InChI
InChI=1S/C26H32N4O5S/c1-16-24-21(30(17(2)31)25(16)32)13-15-28(24)26(33)22-11-7-14-29(22)36(34,35)23-12-6-8-18-19(23)9-5-10-20(18)27(3)4/h5-6,8-10,12,16,21-22,24H,7,11,13-15H2,1-4H3/t16-,21-,22?,24+/m0/s1
InChIKey
MOWNWNJDPZIOOR-HQOAHCCQSA-N
Compound name
(3aS,6S,6aR)-4-acetyl-1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]-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

512.20935 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.21663 223.7
[M+Na]+ 535.19857 228.6
[M-H]- 511.20207 233.4
[M+NH4]+ 530.24317 234.2
[M+K]+ 551.17251 226.2
[M+H-H2O]+ 495.20661 218.5
[M+HCOO]- 557.20755 231.2
[M+CH3COO]- 571.22320 246.4
[M+Na-2H]- 533.18402 215.1
[M]+ 512.20880 227.3
[M]- 512.20990 227.3
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.