CID 493467

Chembl48639

Structural Information

Molecular Formula
C30H33N5O6S
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)C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C30H33N5O6S/c1-19-28-25(34(29(19)36)20-12-14-21(15-13-20)35(38)39)16-18-32(28)30(37)26-10-6-17-33(26)42(40,41)27-11-5-7-22-23(27)8-4-9-24(22)31(2)3/h4-5,7-9,11-15,19,25-26,28H,6,10,16-18H2,1-3H3/t19-,25-,26-,28+/m0/s1
InChIKey
FUJNKKUFEJYIOW-YORPTFRRSA-N
Compound name
(3aS,6S,6aR)-1-[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]-6-methyl-4-(4-nitrophenyl)-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

591.21515 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.22243 238.7
[M+Na]+ 614.20437 239.8
[M-H]- 590.20787 251.1
[M+NH4]+ 609.24897 243.8
[M+K]+ 630.17831 233.0
[M+H-H2O]+ 574.21241 235.8
[M+HCOO]- 636.21335 247.0
[M+CH3COO]- 650.22900 254.1
[M+Na-2H]- 612.18982 235.3
[M]+ 591.21460 238.4
[M]- 591.21570 238.4
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.