CID 29981923

114991-25-2

Structural Information

Molecular Formula
C18H26O8
SMILES
CC(C)C1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(C)C)O
InChI
InChI=1S/C18H26O8/c1-7(2)10-5-9(19)6-11(8(3)4)15(10)25-18-14(22)12(20)13(21)16(26-18)17(23)24/h5-8,12-14,16,18-22H,1-4H3,(H,23,24)/t12-,13-,14+,16-,18+/m0/s1
InChIKey
OCSNDZGMSQTRGL-RUKPJNHUSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

370.16278 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.17006 184.7
[M+Na]+ 393.15200 189.0
[M-H]- 369.15550 185.6
[M+NH4]+ 388.19660 192.5
[M+K]+ 409.12594 188.7
[M+H-H2O]+ 353.16004 178.2
[M+HCOO]- 415.16098 193.4
[M+CH3COO]- 429.17663 213.0
[M+Na-2H]- 391.13745 178.7
[M]+ 370.16223 184.5
[M]- 370.16333 184.5
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.