CID 171120328

Hbas#9

Structural Information

Molecular Formula
C18H24O8
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)O)O)OC(=O)C2=CC=C(C=C2)O
InChI
InChI=1S/C18H24O8/c1-10(3-8-16(21)22)24-18-14(20)9-15(11(2)25-18)26-17(23)12-4-6-13(19)7-5-12/h4-7,10-11,14-15,18-20H,3,8-9H2,1-2H3,(H,21,22)/t10-,11+,14-,15-,18-/m1/s1
InChIKey
GOULJBFAJHFZIY-WJOFSXDMSA-N
Compound name
(4R)-4-[(2R,3R,5R,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.14713 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.15441 183.1
[M+Na]+ 391.13635 186.1
[M-H]- 367.13985 185.7
[M+NH4]+ 386.18095 191.5
[M+K]+ 407.11029 186.2
[M+H-H2O]+ 351.14439 175.5
[M+HCOO]- 413.14533 195.2
[M+CH3COO]- 427.16098 211.1
[M+Na-2H]- 389.12180 180.1
[M]+ 368.14658 184.4
[M]- 368.14768 184.4
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.