CID 469008

(3s,4as,8as)-n-(tert-butyl)-2-{(2r)-2-hydroxy-2-[(12s,15s)-12-isopropyl-10,13-dioxo-2,7-dioxa-11,14-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]ethyl}decahydroisoquinoline-3-carboxamide

Structural Information

Molecular Formula
C36H58N4O6
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCCCOCCC(=O)N1)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C36H58N4O6/c1-24(2)33-35(44)37-29(20-25-12-14-28(15-13-25)46-18-9-8-17-45-19-16-32(42)38-33)31(41)23-40-22-27-11-7-6-10-26(27)21-30(40)34(43)39-36(3,4)5/h12-15,24,26-27,29-31,33,41H,6-11,16-23H2,1-5H3,(H,37,44)(H,38,42)(H,39,43)/t26-,27+,29-,30-,31+,33-/m0/s1
InChIKey
ASPVOJAJHLPGHV-UXQSYDLOSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-[(12S,15S)-10,13-dioxo-12-propan-2-yl-2,7-dioxa-11,14-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-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

642.4356 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.44288 250.7
[M+Na]+ 665.42482 235.8
[M-H]- 641.42832 225.6
[M+NH4]+ 660.46942 245.5
[M+K]+ 681.39876 238.8
[M+H-H2O]+ 625.43286 248.0
[M+HCOO]- 687.43380 224.2
[M+CH3COO]- 701.44945 239.7
[M+Na-2H]- 663.41027 268.5
[M]+ 642.43505 240.6
[M]- 642.43615 240.6
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.