CID 511089

Chembl421758

Structural Information

Molecular Formula
C27H29N3O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)C4=CC=CC5=CC=CC=C54)N(C1=O)C(=O)C6CC6
InChI
InChI=1S/C27H29N3O4/c1-16-23-21(30(24(16)31)25(32)18-11-12-18)13-15-29(23)27(34)22-10-5-14-28(22)26(33)20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-9,16,18,21-23H,5,10-15H2,1H3/t16-,21-,22-,23+/m0/s1
InChIKey
KDXGRHMVARRQKE-YMPRXVIZSA-N
Compound name
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

459.21582 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.22310 212.4
[M+Na]+ 482.20504 218.0
[M-H]- 458.20854 222.8
[M+NH4]+ 477.24964 218.8
[M+K]+ 498.17898 211.1
[M+H-H2O]+ 442.21308 205.6
[M+HCOO]- 504.21402 222.7
[M+CH3COO]- 518.22967 218.9
[M+Na-2H]- 480.19049 201.1
[M]+ 459.21527 212.0
[M]- 459.21637 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.