CID 131752907

(3x,5x,10x)-9,10-didehydroisohumbertiol o-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]

Structural Information

Molecular Formula
C39H62O18
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CC3=C(CCC(=C3)C)C(=C)C)C=C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C39H62O18/c1-9-39(8,13-20-12-16(4)10-11-21(20)15(2)3)57-38-34(28(45)25(42)22(54-38)14-50-35-30(47)26(43)23(40)17(5)51-35)56-37-32(49)29(46)33(19(7)53-37)55-36-31(48)27(44)24(41)18(6)52-36/h9,12,17-19,22-38,40-49H,1-2,10-11,13-14H2,3-8H3
InChIKey
BFNFFYBOJHJTBC-UHFFFAOYSA-N
Compound name
2-[[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[2-methyl-1-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.3936 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.40088 273.8
[M+Na]+ 841.38282 275.0
[M-H]- 817.38632 269.7
[M+NH4]+ 836.42742 274.3
[M+K]+ 857.35676 270.9
[M+H-H2O]+ 801.39086 269.2
[M+HCOO]- 863.39180 275.4
[M+CH3COO]- 877.40745 278.6
[M+Na-2H]- 839.36827 302.8
[M]+ 818.39305 278.4
[M]- 818.39415 278.4
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.