CID 511087

Chembl337312

Structural Information

Molecular Formula
C26H33N3O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)C4=CC=C(C=C4)C(C)C)N(C1=O)C(=O)C5CC5
InChI
InChI=1S/C26H33N3O4/c1-15(2)17-6-8-18(9-7-17)24(31)27-13-4-5-21(27)26(33)28-14-12-20-22(28)16(3)23(30)29(20)25(32)19-10-11-19/h6-9,15-16,19-22H,4-5,10-14H2,1-3H3/t16-,20-,21-,22+/m0/s1
InChIKey
RHAFCBGUNMILGM-IRNNPGBSSA-N
Compound name
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylbenzoyl)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

2
References

0
Patents

451.2471 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.25438 210.6
[M+Na]+ 474.23632 215.3
[M-H]- 450.23982 220.3
[M+NH4]+ 469.28092 216.7
[M+K]+ 490.21026 209.4
[M+H-H2O]+ 434.24436 204.2
[M+HCOO]- 496.24530 220.8
[M+CH3COO]- 510.26095 234.5
[M+Na-2H]- 472.22177 197.2
[M]+ 451.24655 210.8
[M]- 451.24765 210.8
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.