CID 16076187

Tert-butyl n-[(3r,5s,6r)-1-benzyl-5,6-dihydroxy-2-oxo-azepan-3-yl]carbamate

Structural Information

Molecular Formula
C18H26N2O5
SMILES
CC(C)(C)OC(=O)N[C@@H]1C[C@@H]([C@@H](CN(C1=O)CC2=CC=CC=C2)O)O
InChI
InChI=1S/C18H26N2O5/c1-18(2,3)25-17(24)19-13-9-14(21)15(22)11-20(16(13)23)10-12-7-5-4-6-8-12/h4-8,13-15,21-22H,9-11H2,1-3H3,(H,19,24)/t13-,14+,15-/m1/s1
InChIKey
DKCCYUHVDOGBDV-QLFBSQMISA-N
Compound name
tert-butyl N-[(3R,5S,6R)-1-benzyl-5,6-dihydroxy-2-oxoazepan-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.18417 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.191446 180.6
[M+Na]+ 373.173388 183.0
[M-H]- 349.176894 184.1
[M+NH4]+ 368.217993 190.1
[M+K]+ 389.147328 186.4
[M+H-H2O]+ 333.181430 173.1
[M+HCOO]- 395.182371 194.5
[M+CH3COO]- 409.198021 211.1
[M+Na-2H]- 371.158836 180.4
[M]+ 350.18362142 176.0
[M]- 350.18471858 176.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.