CID 131750998

70474-34-9

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]+ 532.254076 225.5
[M+Na]+ 554.236018 225.5
[M-H]- 530.239524 230.3
[M+NH4]+ 549.280623 230.3
[M+K]+ 570.209958 223.8
[M+H-H2O]+ 514.244060 219.2
[M+HCOO]- 576.245001 231.4
[M+CH3COO]- 590.260651 241.7
[M+Na-2H]- 552.221466 214.4
[M]+ 531.24625142 225.3
[M]- 531.24734858 225.3
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.