CID 97546029

163707-62-8

Structural Information

Molecular Formula
C24H30N2O5
SMILES
CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H](NC(=O)O2)CNCC3=CC=CC=C3)OCC4=CC=CC=C4)C
InChI
InChI=1S/C24H30N2O5/c1-24(2)29-16-20(31-24)22-21(28-15-18-11-7-4-8-12-18)19(26-23(27)30-22)14-25-13-17-9-5-3-6-10-17/h3-12,19-22,25H,13-16H2,1-2H3,(H,26,27)/t19-,20+,21+,22+/m0/s1
InChIKey
IAASPAIKZCISQQ-DXBBTUNJSA-N
Compound name
(4S,5R,6S)-4-[(benzylamino)methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1,3-oxazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.21548 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.22276 204.6
[M+Na]+ 449.20470 216.0
[M+NH4]+ 444.24930 211.5
[M+K]+ 465.17864 210.0
[M-H]- 425.20820 214.4
[M+Na-2H]- 447.19015 210.7
[M]+ 426.21493 209.0
[M]- 426.21603 209.0
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.