CID 511088

Chembl138211

Structural Information

Molecular Formula
C26H33N3O5
SMILES
CCCOC1=CC=C(C=C1)C(=O)N2CCC[C@H]2C(=O)N3CC[C@H]4[C@H]3[C@@H](C(=O)N4C(=O)C5CC5)C
InChI
InChI=1S/C26H33N3O5/c1-3-15-34-19-10-8-17(9-11-19)24(31)27-13-4-5-21(27)26(33)28-14-12-20-22(28)16(2)23(30)29(20)25(32)18-6-7-18/h8-11,16,18,20-22H,3-7,12-15H2,1-2H3/t16-,20-,21-,22+/m0/s1
InChIKey
SQMISRFUDDTPPL-IRNNPGBSSA-N
Compound name
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propoxybenzoyl)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

467.24203 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.24931 214.5
[M+Na]+ 490.23125 219.3
[M-H]- 466.23475 224.1
[M+NH4]+ 485.27585 219.9
[M+K]+ 506.20519 213.4
[M+H-H2O]+ 450.23929 207.9
[M+HCOO]- 512.24023 225.7
[M+CH3COO]- 526.25588 235.7
[M+Na-2H]- 488.21670 202.2
[M]+ 467.24148 216.6
[M]- 467.24258 216.6
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.