CID 85284146

Apiosylglucosyl 4-hydroxybenzoate

Structural Information

Molecular Formula
C18H24O12
SMILES
C1C(C(C(O1)OCC2C(C(C(C(O2)OC(=O)C3=CC=C(C=C3)O)O)O)O)O)(CO)O
InChI
InChI=1S/C18H24O12/c19-6-18(26)7-28-17(14(18)24)27-5-10-11(21)12(22)13(23)16(29-10)30-15(25)8-1-3-9(20)4-2-8/h1-4,10-14,16-17,19-24,26H,5-7H2
InChIKey
QDXPYWCJJZAQEN-UHFFFAOYSA-N
Compound name
[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

432.12677 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.13405 191.4
[M+Na]+ 455.11599 194.1
[M-H]- 431.11949 193.4
[M+NH4]+ 450.16059 196.8
[M+K]+ 471.08993 195.6
[M+H-H2O]+ 415.12403 185.8
[M+HCOO]- 477.12497 197.8
[M+CH3COO]- 491.14062 214.2
[M+Na-2H]- 453.10144 189.3
[M]+ 432.12622 191.5
[M]- 432.12732 191.5
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

patents stripe