CID 5903853

13-o-p-coumaroylplumieride

Structural Information

Molecular Formula
C30H32O14
SMILES
CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)OC(=O)/C=C/C5=CC=C(C=C5)O
InChI
InChI=1S/C30H32O14/c1-14(41-21(33)8-5-15-3-6-16(32)7-4-15)18-11-30(44-27(18)38)10-9-17-19(26(37)39-2)13-40-28(22(17)30)43-29-25(36)24(35)23(34)20(12-31)42-29/h3-11,13-14,17,20,22-25,28-29,31-32,34-36H,12H2,1-2H3/b8-5+
InChIKey
WBCMGDNFDRNGGZ-VMPITWQZSA-N
Compound name
methyl 4'-[1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.1792 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.18648 238.8
[M+Na]+ 639.16842 241.3
[M-H]- 615.17192 239.0
[M+NH4]+ 634.21302 240.9
[M+K]+ 655.14236 243.0
[M+H-H2O]+ 599.17646 228.3
[M+HCOO]- 661.17740 242.6
[M+CH3COO]- 675.19305 256.0
[M+Na-2H]- 637.15387 254.8
[M]+ 616.17865 249.3
[M]- 616.17975 249.3
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.