CID 171118933

2'-o-cis-coumaroylgardoside

Structural Information

Molecular Formula
C25H28O12
SMILES
C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C\C4=CC=C(C=C4)O)O
InChI
InChI=1S/C25H28O12/c1-11-16(28)8-14-15(23(32)33)10-34-24(19(11)14)37-25-22(21(31)20(30)17(9-26)35-25)36-18(29)7-4-12-2-5-13(27)6-3-12/h2-7,10,14,16-17,19-22,24-28,30-31H,1,8-9H2,(H,32,33)/b7-4-/t14-,16+,17-,19-,20-,21+,22-,24+,25+/m1/s1
InChIKey
QPNFBUARICHXGG-LHDFCRTISA-N
Compound name
(1S,4aS,6S,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1581 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.16538 215.5
[M+Na]+ 543.14732 216.7
[M-H]- 519.15082 218.9
[M+NH4]+ 538.19192 216.7
[M+K]+ 559.12126 217.0
[M+H-H2O]+ 503.15536 208.8
[M+HCOO]- 565.15630 218.5
[M+CH3COO]- 579.17195 237.9
[M+Na-2H]- 541.13277 208.6
[M]+ 520.15755 214.7
[M]- 520.15865 214.7
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.