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

22
Patents

265.1678 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.17508 160.5
[M+Na]+ 288.15702 163.2
[M-H]- 264.16052 167.5
[M+NH4]+ 283.20162 174.1
[M+K]+ 304.13096 167.6
[M+H-H2O]+ 248.16506 154.2
[M+HCOO]- 310.16600 176.9
[M+CH3COO]- 324.18165 198.4
[M+Na-2H]- 286.14247 164.7
[M]+ 265.16725 156.0
[M]- 265.16835 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