CID 131752908

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

Structural Information

Molecular Formula
C49H70O21
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(C(OC3OC(C)(CC4=C(CCC(=C4)C)C(=C)C)C=C)COC5C(C(C(C(O5)C)OC(=O)/C=C\C6=CC(=C(C=C6)O)OC)O)O)O)O)C)O)O)O
InChI
InChI=1S/C49H70O21/c1-10-49(8,19-27-17-22(4)11-14-28(27)21(2)3)70-48-44(69-47-41(60)38(57)43(25(7)65-47)68-46-39(58)35(54)33(52)23(5)63-46)36(55)34(53)31(66-48)20-62-45-40(59)37(56)42(24(6)64-45)67-32(51)16-13-26-12-15-29(50)30(18-26)61-9/h10,12-13,15-18,23-25,31,33-48,50,52-60H,1-2,11,14,19-20H2,3-9H3/b16-13-
InChIKey
UGYZEBXYEVENGE-SSZFMOIBSA-N
Compound name
[6-[[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]-4,5-dihydroxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

994.441 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.44828 304.0
[M+Na]+ 1017.4302 306.3
[M-H]- 993.43372 303.3
[M+NH4]+ 1012.4748 305.5
[M+K]+ 1033.4042 299.3
[M+H-H2O]+ 977.43826 298.5
[M+HCOO]- 1039.4392 306.0
[M+CH3COO]- 1053.4549 308.4
[M+Na-2H]- 1015.4157 334.1
[M]+ 994.44045 313.9
[M]- 994.44155 313.9
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.