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

literature stripe

Patent stripe

patents stripe