CID 511104

Chembl138333

Structural Information

Molecular Formula
C32H37N3O5
SMILES
CCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)N3CCC[C@H]3C(=O)N4CC[C@H]5[C@H]4[C@@H](C(=O)N5C(=O)C6CC6)C
InChI
InChI=1S/C32H37N3O5/c1-3-19-40-25-14-12-22(13-15-25)21-6-8-23(9-7-21)30(37)33-17-4-5-27(33)32(39)34-18-16-26-28(34)20(2)29(36)35(26)31(38)24-10-11-24/h6-9,12-15,20,24,26-28H,3-5,10-11,16-19H2,1-2H3/t20-,26-,27-,28+/m0/s1
InChIKey
UAUWCZVUUQCUBV-QGQKXLEHSA-N
Compound name
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-[4-(4-propoxyphenyl)benzoyl]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

1
References

0
Patents

543.2733 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.28058 229.4
[M+Na]+ 566.26252 233.1
[M-H]- 542.26602 241.7
[M+NH4]+ 561.30712 231.4
[M+K]+ 582.23646 226.6
[M+H-H2O]+ 526.27056 222.0
[M+HCOO]- 588.27150 239.9
[M+CH3COO]- 602.28715 234.5
[M+Na-2H]- 564.24797 215.5
[M]+ 543.27275 231.1
[M]- 543.27385 231.1
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.