CID 71315801

1021933-98-1

Structural Information

Molecular Formula
C22H33NO8
SMILES
CN(C)CC(C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3(CCCCC3)O
InChI
InChI=1S/C22H33NO8/c1-23(2)12-15(22(29)10-4-3-5-11-22)13-6-8-14(9-7-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h6-9,15-19,21,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28)/t15?,16-,17-,18+,19-,21+/m0/s1
InChIKey
GRDOISGIGBUYGA-NMXLZWJASA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.2206 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.22788 202.1
[M+Na]+ 462.20982 207.5
[M+NH4]+ 457.25442 206.2
[M+K]+ 478.18376 204.9
[M-H]- 438.21332 204.4
[M+Na-2H]- 460.19527 203.5
[M]+ 439.22005 203.0
[M]- 439.22115 203.0
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.