CID 29919005

138921-77-4

Structural Information

Molecular Formula
C21H31NO8
SMILES
CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
InChI
InChI=1S/C21H31NO8/c1-22(2)11-13-6-3-4-9-21(13,28)12-7-5-8-14(10-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5,7-8,10,13,15-18,20,23-25,28H,3-4,6,9,11H2,1-2H3,(H,26,27)/t13-,15+,16+,17-,18+,20-,21+/m1/s1
InChIKey
DSBGQRZOJXSECT-VZFNFROLSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

6
Patents

425.20496 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.21224 198.8
[M+Na]+ 448.19418 199.9
[M-H]- 424.19768 202.7
[M+NH4]+ 443.23878 205.7
[M+K]+ 464.16812 200.1
[M+H-H2O]+ 408.20222 191.2
[M+HCOO]- 470.20316 206.9
[M+CH3COO]- 484.21881 224.1
[M+Na-2H]- 446.17963 195.5
[M]+ 425.20441 194.7
[M]- 425.20551 194.7
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.