CID 511096

Chembl139395

Structural Information

Molecular Formula
C27H30N4O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)NC4=CC=CC5=CC=CC=C54)N(C1=O)C(=O)C6CC6
InChI
InChI=1S/C27H30N4O4/c1-16-23-21(31(24(16)32)25(33)18-11-12-18)13-15-30(23)26(34)22-10-5-14-29(22)27(35)28-20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-9,16,18,21-23H,5,10-15H2,1H3,(H,28,35)/t16-,21-,22-,23+/m0/s1
InChIKey
CWALSWVAFKKYSV-YMPRXVIZSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-naphthalen-1-ylpyrrolidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

474.2267 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.23398 212.7
[M+Na]+ 497.21592 217.5
[M-H]- 473.21942 223.1
[M+NH4]+ 492.26052 218.3
[M+K]+ 513.18986 210.7
[M+H-H2O]+ 457.22396 206.0
[M+HCOO]- 519.22490 224.1
[M+CH3COO]- 533.24055 218.9
[M+Na-2H]- 495.20137 202.9
[M]+ 474.22615 212.0
[M]- 474.22725 212.0
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.