CID 73815069

Perilloside b

Structural Information

Molecular Formula
C16H24O7
SMILES
CC(=C)C1CCC(=CC1)C(=O)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C16H24O7/c1-8(2)9-3-5-10(6-4-9)15(21)23-16-14(20)13(19)12(18)11(7-17)22-16/h5,9,11-14,16-20H,1,3-4,6-7H2,2H3
InChIKey
CDSQRAACZGXZNE-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

328.1522 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.15948 175.4
[M+Na]+ 351.14142 178.3
[M-H]- 327.14492 176.5
[M+NH4]+ 346.18602 185.1
[M+K]+ 367.11536 177.0
[M+H-H2O]+ 311.14946 169.0
[M+HCOO]- 373.15040 184.5
[M+CH3COO]- 387.16605 202.0
[M+Na-2H]- 349.12687 171.4
[M]+ 328.15165 170.9
[M]- 328.15275 170.9
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.