CID 469007

(3s,4as,8as)-n-(tert-butyl)-2-{(2r)-2-hydroxy-2-[(11s,14s)-11-isopropyl-9,12-dioxo-2,6-dioxa-10,13-diazabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]ethyl}decahydroisoquinoline-3-carboxamide

Structural Information

Molecular Formula
C35H56N4O6
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCCOCCC(=O)N1)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C35H56N4O6/c1-23(2)32-34(43)36-28(19-24-11-13-27(14-12-24)45-17-8-16-44-18-15-31(41)37-32)30(40)22-39-21-26-10-7-6-9-25(26)20-29(39)33(42)38-35(3,4)5/h11-14,23,25-26,28-30,32,40H,6-10,15-22H2,1-5H3,(H,36,43)(H,37,41)(H,38,42)/t25-,26+,28-,29-,30+,32-/m0/s1
InChIKey
XUNWEHVFNUWIGA-JZYYMOCISA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-[(11S,14S)-9,12-dioxo-11-propan-2-yl-2,6-dioxa-10,13-diazabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]-2-hydroxyethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.42 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.42728 249.9
[M+Na]+ 651.40922 236.0
[M-H]- 627.41272 225.4
[M+NH4]+ 646.45382 245.0
[M+K]+ 667.38316 238.9
[M+H-H2O]+ 611.41726 247.4
[M+HCOO]- 673.41820 224.5
[M+CH3COO]- 687.43385 239.6
[M+Na-2H]- 649.39467 266.9
[M]+ 628.41945 240.4
[M]- 628.42055 240.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.