CID 73814991

Portuloside a

Structural Information

Molecular Formula
C16H26O7
SMILES
CC(=C)C(=O)CCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C16H26O7/c1-5-16(4,7-6-10(18)9(2)3)23-15-14(21)13(20)12(19)11(8-17)22-15/h5,11-15,17,19-21H,1-2,6-8H2,3-4H3
InChIKey
NERFSSPHKJBXKV-UHFFFAOYSA-N
Compound name
2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-1,7-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

330.16785 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.17513 176.1
[M+Na]+ 353.15707 181.1
[M+NH4]+ 348.20167 177.9
[M+K]+ 369.13101 181.0
[M-H]- 329.16057 172.5
[M+Na-2H]- 351.14252 172.5
[M]+ 330.16730 175.1
[M]- 330.16840 175.1
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