CID 6474966

(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),7,16,19-tetraen-14-yl]ethyl}decahydroisoquinoline-3-carboxamide

Structural Information

Molecular Formula
C35H54N4O6
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCCO/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/C35H54N4O6/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/h11-15,18,23,25-26,28-30,32,40H,6-10,16-17,19-22H2,1-5H3,(H,36,43)(H,37,41)(H,38,42)/b18-15-/t25-,26+,28-,29-,30+,32-/m0/s1
InChIKey
SQJLSRDZZUELEW-RBAKCIBESA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-[(7Z,11S,14S)-9,12-dioxo-11-propan-2-yl-2,6-dioxa-10,13-diazabicyclo[14.2.2]icosa-1(18),7,16,19-tetraen-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

626.40436 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.41164 249.9
[M+Na]+ 649.39358 236.8
[M-H]- 625.39708 226.0
[M+NH4]+ 644.43818 245.2
[M+K]+ 665.36752 239.8
[M+H-H2O]+ 609.40162 247.3
[M+HCOO]- 671.40256 225.8
[M+CH3COO]- 685.41821 240.1
[M+Na-2H]- 647.37903 264.8
[M]+ 626.40381 241.6
[M]- 626.40491 241.6
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.