CID 129905883

2'-o-(4-methoxycinnamoyl) mussaenosidic acid

Structural Information

Molecular Formula
C26H32O12
SMILES
C[C@@]1(CC[C@H]2[C@@H]1C(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)OC)O
InChI
InChI=1S/C26H32O12/c1-26(33)10-9-15-16(23(31)32)12-35-24(19(15)26)38-25-22(21(30)20(29)17(11-27)36-25)37-18(28)8-5-13-3-6-14(34-2)7-4-13/h3-8,12,15,17,19-22,24-25,27,29-30,33H,9-11H2,1-2H3,(H,31,32)/b8-5+/t15-,17-,19-,20-,21+,22-,24?,25+,26+/m1/s1
InChIKey
CGQHDMQVSGXNLP-ZXAMTUTGSA-N
Compound name
(4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-7-hydroxy-7-methyl-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

536.1894 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.19668 219.3
[M+Na]+ 559.17862 220.6
[M-H]- 535.18212 223.7
[M+NH4]+ 554.22322 222.5
[M+K]+ 575.15256 222.2
[M+H-H2O]+ 519.18666 212.9
[M+HCOO]- 581.18760 223.3
[M+CH3COO]- 595.20325 240.4
[M+Na-2H]- 557.16407 214.7
[M]+ 536.18885 221.3
[M]- 536.18995 221.3
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.