CID 469006

(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),15,18-trien-13-yl]ethyl}decahydroisoquinoline-3-carboxamide

Structural Information

Molecular Formula
C34H54N4O6
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCOCCC(=O)N1)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C34H54N4O6/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/h10-13,22,24-25,27-29,31,39H,6-9,14-21H2,1-5H3,(H,35,42)(H,36,40)(H,37,41)/t24-,25+,27-,28-,29+,31-/m0/s1
InChIKey
OFRSJONQIQIMHQ-FGWPFRHVSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2,5-dioxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-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

614.40436 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.41164 248.7
[M+Na]+ 637.39358 236.0
[M-H]- 613.39708 225.0
[M+NH4]+ 632.43818 244.3
[M+K]+ 653.36752 238.8
[M+H-H2O]+ 597.40162 246.4
[M+HCOO]- 659.40256 224.6
[M+CH3COO]- 673.41821 239.2
[M+Na-2H]- 635.37903 265.4
[M]+ 614.40381 239.8
[M]- 614.40491 239.8
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.