CID 493466

Chembl431337

Structural Information

Molecular Formula
C32H37N5O5S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)N(C1=O)C(=O)NCC6=CC=CC=C6
InChI
InChI=1S/C32H37N5O5S/c1-21-29-26(37(30(21)38)32(40)33-20-22-10-5-4-6-11-22)17-19-35(29)31(39)27-15-9-18-36(27)43(41,42)28-16-8-12-23-24(28)13-7-14-25(23)34(2)3/h4-8,10-14,16,21,26-27,29H,9,15,17-20H2,1-3H3,(H,33,40)/t21-,26-,27-,29+/m0/s1
InChIKey
KUJZKBBIVJFYOX-HYTXAXAPSA-N
Compound name
(3aS,6S,6aR)-N-benzyl-1-[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

603.2515 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.25878 241.2
[M+Na]+ 626.24072 243.4
[M-H]- 602.24422 253.4
[M+NH4]+ 621.28532 247.0
[M+K]+ 642.21466 240.5
[M+H-H2O]+ 586.24876 234.4
[M+HCOO]- 648.24970 249.1
[M+CH3COO]- 662.26535 263.9
[M+Na-2H]- 624.22617 233.7
[M]+ 603.25095 243.6
[M]- 603.25205 243.6
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

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