CID 71752323

1300037-86-8

Structural Information

Molecular Formula
C20H31NO7
SMILES
CC[C@@H](C1=CC(=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)[C@@H](C)CN(C)C
InChI
InChI=1S/C20H31NO7/c1-5-14(11(2)10-21(3)4)12-7-6-8-13(9-12)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h6-9,11,14-18,20,22-24H,5,10H2,1-4H3,(H,25,26)/t11-,14+,15-,16-,17+,18-,20+/m0/s1
InChIKey
CTYJDHSTNLOUMT-PJOQTPGLSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

397.21005 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.21733 194.6
[M+Na]+ 420.19927 200.9
[M+NH4]+ 415.24387 197.4
[M+K]+ 436.17321 200.2
[M-H]- 396.20277 195.5
[M+Na-2H]- 418.18472 193.8
[M]+ 397.20950 195.1
[M]- 397.21060 195.1
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.