CID 486799

6-oxaspiro[4.5]decane-9-carboxamide, n-[(1s,2r)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-, (9r and 9s) -

Structural Information

Molecular Formula
C31H44N2O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2CCOC3(C2)CCCC3)O)S(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C31H44N2O6S/c1-23(2)21-33(40(36,37)27-13-11-26(38-3)12-14-27)22-29(34)28(19-24-9-5-4-6-10-24)32-30(35)25-15-18-39-31(20-25)16-7-8-17-31/h4-6,9-14,23,25,28-29,34H,7-8,15-22H2,1-3H3,(H,32,35)/t25?,28-,29+/m0/s1
InChIKey
VMYNVKWWMGWJKG-GILCRSPOSA-N
Compound name
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-6-oxaspiro[4.5]decane-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.292 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.29928 234.8
[M+Na]+ 595.28122 230.6
[M-H]- 571.28472 243.4
[M+NH4]+ 590.32582 239.1
[M+K]+ 611.25516 230.5
[M+H-H2O]+ 555.28926 226.5
[M+HCOO]- 617.29020 241.1
[M+CH3COO]- 631.30585 254.9
[M+Na-2H]- 593.26667 231.4
[M]+ 572.29145 234.4
[M]- 572.29255 234.4
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.