CID 164512122

(2r,3r,4s,7s)-3-[(3r)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid

Structural Information

Molecular Formula
C21H32O8
SMILES
C[C@@H](CC[C@@H](C1=CC(=CC=C1)O)OC)[C@H]([C@@H](C)C(=O)O)OC(=O)C[C@H](C(C)O)O
InChI
InChI=1S/C21H32O8/c1-12(8-9-18(28-4)15-6-5-7-16(23)10-15)20(13(2)21(26)27)29-19(25)11-17(24)14(3)22/h5-7,10,12-14,17-18,20,22-24H,8-9,11H2,1-4H3,(H,26,27)/t12-,13+,14?,17+,18-,20+/m0/s1
InChIKey
SDQFZZGLPYJDFO-GFDXVPBPSA-N
Compound name
(2R,3R,4S,7S)-3-[(3R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.20972 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.21700 198.2
[M+Na]+ 435.19894 197.3
[M-H]- 411.20244 194.6
[M+NH4]+ 430.24354 204.8
[M+K]+ 451.17288 198.1
[M+H-H2O]+ 395.20698 191.2
[M+HCOO]- 457.20792 206.9
[M+CH3COO]- 471.22357 220.7
[M+Na-2H]- 433.18439 188.5
[M]+ 412.20917 200.4
[M]- 412.21027 200.4
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.