CID 3051365

Brn 1668731

Structural Information

Molecular Formula
C28H37NO6
SMILES
CC1(OC[C@@H](O1)[C@@H]2[C@@H](C3C(O2)OC(O3)(C)C)OCCN(CC4=CC=CC=C4)CC5=CC=CC=C5)C
InChI
InChI=1S/C28H37NO6/c1-27(2)31-19-22(33-27)23-24(25-26(32-23)35-28(3,4)34-25)30-16-15-29(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14,22-26H,15-19H2,1-4H3/t22-,23-,24+,25?,26?/m1/s1
InChIKey
CGNOTYOIVDTGPX-SXKBUZGKSA-N
Compound name
N,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.2621 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.26938 214.5
[M+Na]+ 506.25132 218.6
[M-H]- 482.25482 231.4
[M+NH4]+ 501.29592 225.2
[M+K]+ 522.22526 221.6
[M+H-H2O]+ 466.25936 210.8
[M+HCOO]- 528.26030 229.2
[M+CH3COO]- 542.27595 223.9
[M+Na-2H]- 504.23677 212.3
[M]+ 483.26155 221.6
[M]- 483.26265 221.6
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.