CID 131750998

Petasinoside

Structural Information

Molecular Formula
C28H37NO9
SMILES
C/C=C(\C)/C(=O)OC1CN2CCCC2C1COC(=O)/C=C/C3=CC=C(C=C3)OC4C(C(C(C(O4)C)O)O)O
InChI
InChI=1S/C28H37NO9/c1-4-16(2)27(34)38-22-14-29-13-5-6-21(29)20(22)15-35-23(30)12-9-18-7-10-19(11-8-18)37-28-26(33)25(32)24(31)17(3)36-28/h4,7-12,17,20-22,24-26,28,31-33H,5-6,13-15H2,1-3H3/b12-9+,16-4+
InChIKey
JGNHECWVLJXCSV-VCKSHETLSA-N
Compound name
[1-[[(E)-3-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.2468 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.25408 225.5
[M+Na]+ 554.23602 229.4
[M+NH4]+ 549.28062 226.5
[M+K]+ 570.20996 231.9
[M-H]- 530.23952 225.5
[M+Na-2H]- 552.22147 221.0
[M]+ 531.24625 225.1
[M]- 531.24735 225.1
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.