CID 511106

Chembl139571

Structural Information

Molecular Formula
C28H38N4O4
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]4CCCN4C(=O)NC5=CC=C(C=C5)C(C)C)C
InChI
InChI=1S/C28H38N4O4/c1-15(2)19-8-10-20(11-9-19)29-28(36)30-13-6-7-22(30)26(34)31-14-12-21-24(31)18(5)25(33)32(21)27(35)23-16(3)17(23)4/h8-11,15-18,21-24H,6-7,12-14H2,1-5H3,(H,29,36)/t16-,17+,18-,21-,22-,23?,24+/m0/s1
InChIKey
JAKUIQCTPLJMHE-OXFHBNHSSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-[(2R,3S)-2,3-dimethylcyclopropanecarbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

494.2893 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.29658 220.0
[M+Na]+ 517.27852 224.6
[M-H]- 493.28202 230.1
[M+NH4]+ 512.32312 224.8
[M+K]+ 533.25246 218.1
[M+H-H2O]+ 477.28656 214.4
[M+HCOO]- 539.28750 230.5
[M+CH3COO]- 553.30315 246.8
[M+Na-2H]- 515.26397 205.9
[M]+ 494.28875 221.2
[M]- 494.28985 221.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.