CID 501449

N-[(2s)-3-[(9s)-9-benzyl-7-oxo-11-oxa-8-azaspiro[5.5]undecan-8-yl]-2-hydroxy-propyl]-n-(cyclopentylmethyl)-4-methoxy-benzenesulfonamide

Structural Information

Molecular Formula
C32H44N2O6S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN3[C@H](COC4(C3=O)CCCCC4)CC5=CC=CC=C5)O
InChI
InChI=1S/C32H44N2O6S/c1-39-29-14-16-30(17-15-29)41(37,38)33(21-26-12-6-7-13-26)22-28(35)23-34-27(20-25-10-4-2-5-11-25)24-40-32(31(34)36)18-8-3-9-19-32/h2,4-5,10-11,14-17,26-28,35H,3,6-9,12-13,18-24H2,1H3/t27-,28+/m0/s1
InChIKey
AYPUGIQXANZCKJ-WUFINQPMSA-N
Compound name
N-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

584.292 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.29928 236.4
[M+Na]+ 607.28122 233.7
[M-H]- 583.28472 246.5
[M+NH4]+ 602.32582 239.0
[M+K]+ 623.25516 231.6
[M+H-H2O]+ 567.28926 226.1
[M+HCOO]- 629.29020 240.2
[M+CH3COO]- 643.30585 253.3
[M+Na-2H]- 605.26667 232.4
[M]+ 584.29145 233.1
[M]- 584.29255 233.1
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.