CID 511125

Chembl341583

Structural Information

Molecular Formula
C28H32N6O3S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)NC4=CC=C(C=C4)C(C)C)N(C1=O)C5=NC6=C(S5)N=CC=C6
InChI
InChI=1S/C28H32N6O3S/c1-16(2)18-8-10-19(11-9-18)30-27(37)32-14-5-7-22(32)26(36)33-15-12-21-23(33)17(3)25(35)34(21)28-31-20-6-4-13-29-24(20)38-28/h4,6,8-11,13,16-17,21-23H,5,7,12,14-15H2,1-3H3,(H,30,37)/t17-,21-,22-,23+/m0/s1
InChIKey
HAASVDOAMZVHJP-KEIZBESESA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-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

1
References

0
Patents

532.22565 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.23293 225.8
[M+Na]+ 555.21487 231.7
[M-H]- 531.21837 236.9
[M+NH4]+ 550.25947 234.4
[M+K]+ 571.18881 227.8
[M+H-H2O]+ 515.22291 219.5
[M+HCOO]- 577.22385 234.0
[M+CH3COO]- 591.23950 232.4
[M+Na-2H]- 553.20032 213.1
[M]+ 532.22510 228.9
[M]- 532.22620 228.9
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.