CID 511107

Chembl139315

Structural Information

Molecular Formula
C32H38N4O5
SMILES
CCCOC1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)N3CCC[C@H]3C(=O)N4CC[C@H]5[C@H]4[C@@H](C(=O)N5C(=O)C6CC6)C
InChI
InChI=1S/C32H38N4O5/c1-3-19-41-25-14-10-22(11-15-25)21-8-12-24(13-9-21)33-32(40)34-17-4-5-27(34)31(39)35-18-16-26-28(35)20(2)29(37)36(26)30(38)23-6-7-23/h8-15,20,23,26-28H,3-7,16-19H2,1-2H3,(H,33,40)/t20-,26-,27-,28+/m0/s1
InChIKey
CIZKKNNWRYMVSB-QGQKXLEHSA-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-[4-(4-propoxyphenyl)phenyl]pyrrolidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.28424 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.29152 229.9
[M+Na]+ 581.27346 232.7
[M-H]- 557.27696 242.2
[M+NH4]+ 576.31806 231.1
[M+K]+ 597.24740 226.3
[M+H-H2O]+ 541.28150 222.6
[M+HCOO]- 603.28244 241.5
[M+CH3COO]- 617.29809 253.8
[M+Na-2H]- 579.25891 217.5
[M]+ 558.28369 231.2
[M]- 558.28479 231.2
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.