CID 6474967

(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),8,17,20-tetraen-15-yl]ethyl}decahydroisoquinoline-3-carboxamide

Structural Information

Molecular Formula
C36H56N4O6
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCCCO/C=C\C(=O)N1)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C36H56N4O6/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/h12-16,19,24,26-27,29-31,33,41H,6-11,17-18,20-23H2,1-5H3,(H,37,44)(H,38,42)(H,39,43)/b19-16-/t26-,27+,29-,30-,31+,33-/m0/s1
InChIKey
YUAVRGHKWQWBGV-SMZMQLPTSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-[(8Z,12S,15S)-10,13-dioxo-12-propan-2-yl-2,7-dioxa-11,14-diazabicyclo[15.2.2]henicosa-1(19),8,17,20-tetraen-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

640.42 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.42728 250.8
[M+Na]+ 663.40922 236.5
[M-H]- 639.41272 226.2
[M+NH4]+ 658.45382 245.7
[M+K]+ 679.38316 239.7
[M+H-H2O]+ 623.41726 248.0
[M+HCOO]- 685.41820 225.5
[M+CH3COO]- 699.43385 240.2
[M+Na-2H]- 661.39467 266.3
[M]+ 640.41945 241.8
[M]- 640.42055 241.8
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.