CID 6474965

(3s,4as,8as)-n-(tert-butyl)-2-{(2r)-2-hydroxy-2-[(10s,13s)-10-isopropyl-8,11-dioxo-2,5-dioxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),6,15,18-tetraen-13-yl]ethyl}decahydroisoquinoline-3-carboxamide

Structural Information

Molecular Formula
C34H52N4O6
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCO/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/C34H52N4O6/c1-22(2)31-33(42)35-27(18-23-10-12-26(13-11-23)44-17-16-43-15-14-30(40)36-31)29(39)21-38-20-25-9-7-6-8-24(25)19-28(38)32(41)37-34(3,4)5/h10-15,22,24-25,27-29,31,39H,6-9,16-21H2,1-5H3,(H,35,42)(H,36,40)(H,37,41)/b15-14-/t24-,25+,27-,28-,29+,31-/m0/s1
InChIKey
BVJDJNNJLCXGOM-KZWSMVKASA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-[(6Z,10S,13S)-8,11-dioxo-10-propan-2-yl-2,5-dioxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),6,15,18-tetraen-13-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

612.3887 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.39598 248.7
[M+Na]+ 635.37792 236.8
[M-H]- 611.38142 225.5
[M+NH4]+ 630.42252 244.4
[M+K]+ 651.35186 239.6
[M+H-H2O]+ 595.38596 246.3
[M+HCOO]- 657.38690 225.9
[M+CH3COO]- 671.40255 239.6
[M+Na-2H]- 633.36337 248.2
[M]+ 612.38815 241.1
[M]- 612.38925 241.1
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.