CID 511102

Chembl343130

Structural Information

Molecular Formula
C28H30ClN3O5S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)Cl)N(C1=O)C(=O)C6CC6
InChI
InChI=1S/C28H30ClN3O5S/c1-17-25-23(32(26(17)33)27(34)20-4-5-20)14-16-30(25)28(35)24-3-2-15-31(24)38(36,37)22-12-8-19(9-13-22)18-6-10-21(29)11-7-18/h6-13,17,20,23-25H,2-5,14-16H2,1H3/t17-,23-,24-,25+/m0/s1
InChIKey
QEHHONHMCXHDEB-YZEFDVQJSA-N
Compound name
(3aS,6S,6aR)-1-[(2S)-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-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

555.1595 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.16678 227.9
[M+Na]+ 578.14872 234.8
[M-H]- 554.15222 240.8
[M+NH4]+ 573.19332 231.5
[M+K]+ 594.12266 228.4
[M+H-H2O]+ 538.15676 223.1
[M+HCOO]- 600.15770 231.0
[M+CH3COO]- 614.17335 234.0
[M+Na-2H]- 576.13417 216.9
[M]+ 555.15895 233.1
[M]- 555.16005 233.1
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.