CID 23815404

Lamiidoside

Structural Information

Molecular Formula
C26H32O14
SMILES
C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O
InChI
InChI=1S/C26H32O14/c1-25(34)16(39-17(29)8-5-12-3-6-13(28)7-4-12)9-26(35)14(22(33)36-2)11-37-24(21(25)26)40-23-20(32)19(31)18(30)15(10-27)38-23/h3-8,11,15-16,18-21,23-24,27-28,30-32,34-35H,9-10H2,1-2H3/b8-5+/t15-,16+,18-,19+,20-,21-,23+,24+,25+,26+/m1/s1
InChIKey
NQXDDVZOWBZZHN-CRSYUQHVSA-N
Compound name
methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

568.1792 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.186476 220.0
[M+Na]+ 591.168418 222.8
[M-H]- 567.171924 217.6
[M+NH4]+ 586.213023 221.1
[M+K]+ 607.142358 219.7
[M+H-H2O]+ 551.176460 208.8
[M+HCOO]- 613.177401 223.4
[M+CH3COO]- 627.193051 243.4
[M+Na-2H]- 589.153866 239.4
[M]+ 568.17865142 225.5
[M]- 568.17974858 225.5
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

No patent data available for this compound.