CID 6481899

Carbamic acid, [(1s,2s,4r,6e)-2-hydroxy-4-[[[(1s)-2-[(2-hydroxyethyl)amino]-2-oxo-1-phenylethyl]amino]carbonyl]-7-phenyl-1-(phenylmethyl)-6-heptenyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C36H45N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](C/C=C/C2=CC=CC=C2)C(=O)N[C@@H](C3=CC=CC=C3)C(=O)NCCO)O
InChI
InChI=1S/C36H45N3O6/c1-36(2,3)45-35(44)38-30(24-27-16-9-5-10-17-27)31(41)25-29(21-13-18-26-14-7-4-8-15-26)33(42)39-32(34(43)37-22-23-40)28-19-11-6-12-20-28/h4-20,29-32,40-41H,21-25H2,1-3H3,(H,37,43)(H,38,44)(H,39,42)/b18-13+/t29-,30+,31+,32+/m1/s1
InChIKey
YBJVWINNRAWJFT-PVGRABCDSA-N
Compound name
tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S)-2-(2-hydroxyethylamino)-2-oxo-1-phenylethyl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.3308 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.33808 249.6
[M+Na]+ 638.32002 242.5
[M-H]- 614.32352 253.0
[M+NH4]+ 633.36462 246.9
[M+K]+ 654.29396 240.6
[M+H-H2O]+ 598.32806 238.2
[M+HCOO]- 660.32900 261.1
[M+CH3COO]- 674.34465 265.4
[M+Na-2H]- 636.30547 244.2
[M]+ 615.33025 248.0
[M]- 615.33135 248.0
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.