CID 493463

Chembl49877

Structural Information

Molecular Formula
C30H38N4O5S
SMILES
C[C@@H]1[C@@H](C1C(=O)N2[C@H]3CCN([C@@H]3[C@@H](C2=O)C)C(=O)[C@@H]4CCCN4S(=O)(=O)C5=CC=CC6=C5C=CC=C6N(C)C)C
InChI
InChI=1S/C30H38N4O5S/c1-17-18(2)26(17)30(37)34-23-14-16-32(27(23)19(3)28(34)35)29(36)24-12-8-15-33(24)40(38,39)25-13-7-9-20-21(25)10-6-11-22(20)31(4)5/h6-7,9-11,13,17-19,23-24,26-27H,8,12,14-16H2,1-5H3/t17-,18+,19-,23-,24-,26?,27+/m0/s1
InChIKey
ZJAYAXBPMCLKGE-CBCKXBNLSA-N
Compound name
(3aS,6S,6aR)-1-[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]-4-[(2R,3S)-2,3-dimethylcyclopropanecarbonyl]-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

1
References

0
Patents

566.2563 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.26358 233.9
[M+Na]+ 589.24552 239.8
[M-H]- 565.24902 245.7
[M+NH4]+ 584.29012 237.9
[M+K]+ 605.21946 234.3
[M+H-H2O]+ 549.25356 230.5
[M+HCOO]- 611.25450 239.8
[M+CH3COO]- 625.27015 258.6
[M+Na-2H]- 587.23097 223.0
[M]+ 566.25575 240.4
[M]- 566.25685 240.4
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.