CID 493464

Chembl47429

Structural Information

Molecular Formula
C32H42N4O5S
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)C6C(C6(C)C)(C)C
InChI
InChI=1S/C32H42N4O5S/c1-19-26-23(36(28(19)37)30(39)27-31(2,3)32(27,4)5)16-18-34(26)29(38)24-14-10-17-35(24)42(40,41)25-15-9-11-20-21(25)12-8-13-22(20)33(6)7/h8-9,11-13,15,19,23-24,26-27H,10,14,16-18H2,1-7H3/t19-,23-,24-,26+/m0/s1
InChIKey
RFOUEMCBUWYYFG-HAZMWSEJSA-N
Compound name
(3aS,6S,6aR)-1-[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]-6-methyl-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-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

594.2876 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.29488 235.5
[M+Na]+ 617.27682 242.0
[M-H]- 593.28032 246.9
[M+NH4]+ 612.32142 242.1
[M+K]+ 633.25076 238.3
[M+H-H2O]+ 577.28486 233.6
[M+HCOO]- 639.28580 240.1
[M+CH3COO]- 653.30145 262.7
[M+Na-2H]- 615.26227 227.7
[M]+ 594.28705 243.8
[M]- 594.28815 243.8
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.