CID 493465

Chembl48421

Structural Information

Molecular Formula
C26H33N5O5S
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)NC
InChI
InChI=1S/C26H33N5O5S/c1-16-23-20(31(24(16)32)26(34)27-2)13-15-29(23)25(33)21-11-7-14-30(21)37(35,36)22-12-6-8-17-18(22)9-5-10-19(17)28(3)4/h5-6,8-10,12,16,20-21,23H,7,11,13-15H2,1-4H3,(H,27,34)/t16-,20-,21-,23+/m0/s1
InChIKey
BYMIQQAIXXQEHZ-NGXQKHRBSA-N
Compound name
(3aS,6S,6aR)-1-[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]-N,6-dimethyl-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

0
Patents

527.2202 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.22748 225.3
[M+Na]+ 550.20942 229.3
[M-H]- 526.21292 235.0
[M+NH4]+ 545.25402 235.0
[M+K]+ 566.18336 227.2
[M+H-H2O]+ 510.21746 220.0
[M+HCOO]- 572.21840 233.8
[M+CH3COO]- 586.23405 251.1
[M+Na-2H]- 548.19487 218.3
[M]+ 527.21965 228.3
[M]- 527.22075 228.3
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.