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]+ 351.19145 180.6
[M+Na]+ 373.17339 183.0
[M-H]- 349.17689 184.1
[M+NH4]+ 368.21799 190.1
[M+K]+ 389.14733 186.4
[M+H-H2O]+ 333.18143 173.1
[M+HCOO]- 395.18237 194.5
[M+CH3COO]- 409.19802 211.1
[M+Na-2H]- 371.15884 180.4
[M]+ 350.18362 176.0
[M]- 350.18472 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.