CID 511108

Chembl336909

Structural Information

Molecular Formula
C30H42N4O4
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)C(=O)C5C(C5(C)C)(C)C
InChI
InChI=1S/C30H42N4O4/c1-17(2)19-10-12-20(13-11-19)31-28(38)32-15-8-9-22(32)26(36)33-16-14-21-23(33)18(3)25(35)34(21)27(37)24-29(4,5)30(24,6)7/h10-13,17-18,21-24H,8-9,14-16H2,1-7H3,(H,31,38)/t18-,21-,22-,23+/m0/s1
InChIKey
JYHIHYKJUURNQR-FDTGPBLFSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-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

522.3206 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.32788 222.0
[M+Na]+ 545.30982 227.5
[M-H]- 521.31332 232.1
[M+NH4]+ 540.35442 229.6
[M+K]+ 561.28376 222.6
[M+H-H2O]+ 505.31786 218.5
[M+HCOO]- 567.31880 231.3
[M+CH3COO]- 581.33445 251.1
[M+Na-2H]- 543.29527 210.3
[M]+ 522.32005 225.0
[M]- 522.32115 225.0
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.