CID 462132

Schembl14183938

Structural Information

Molecular Formula
C37H54N4O6
SMILES
C[C@H](CNC(=O)OCC1=CC=C(C=C1)OC)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C37H54N4O6/c1-25(21-38-36(45)47-24-27-15-17-30(46-5)18-16-27)34(43)39-31(19-26-11-7-6-8-12-26)33(42)23-41-22-29-14-10-9-13-28(29)20-32(41)35(44)40-37(2,3)4/h6-8,11-12,15-18,25,28-29,31-33,42H,9-10,13-14,19-24H2,1-5H3,(H,38,45)(H,39,43)(H,40,44)/t25-,28+,29-,31+,32+,33-/m1/s1
InChIKey
ZMIBHMLPCPSERD-LQAYUBTLSA-N
Compound name
(4-methoxyphenyl)methyl N-[(2R)-3-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

650.40436 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.41164 252.6
[M+Na]+ 673.39358 244.2
[M-H]- 649.39708 255.6
[M+NH4]+ 668.43818 249.1
[M+K]+ 689.36752 243.6
[M+H-H2O]+ 633.40162 241.3
[M+HCOO]- 695.40256 257.1
[M+CH3COO]- 709.41821 277.7
[M+Na-2H]- 671.37903 246.4
[M]+ 650.40381 248.3
[M]- 650.40491 248.3
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

patents stripe