CID 58158434

(5rs,6sr)-2,2-dimethyl-6-{[(1s)-1-phenylethyl]amino}-1,3-dioxepan-5-ol

Structural Information

Molecular Formula
C15H23NO3
SMILES
C[C@@H](C1=CC=CC=C1)N[C@@H]2COC(OC[C@H]2O)(C)C
InChI
InChI=1S/C15H23NO3/c1-11(12-7-5-4-6-8-12)16-13-9-18-15(2,3)19-10-14(13)17/h4-8,11,13-14,16-17H,9-10H2,1-3H3/t11-,13+,14+/m0/s1
InChIKey
OVGVBCFTOXTZDO-IACUBPJLSA-N
Compound name
(5S,6R)-2,2-dimethyl-6-[[(1S)-1-phenylethyl]amino]-1,3-dioxepan-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

265.1678 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.175076 160.5
[M+Na]+ 288.157018 163.2
[M-H]- 264.160524 167.5
[M+NH4]+ 283.201623 174.1
[M+K]+ 304.130958 167.6
[M+H-H2O]+ 248.165060 154.2
[M+HCOO]- 310.166001 176.9
[M+CH3COO]- 324.181651 198.4
[M+Na-2H]- 286.142466 164.7
[M]+ 265.16725142 156.0
[M]- 265.16834858 156.0
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

patents stripe