CID 131752551

28-glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside]

Structural Information

Molecular Formula
C54H86O25
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C(=O)OC
InChI
InChI=1S/C54H86O25/c1-49(47(69)71-6)13-15-54(48(70)79-45-39(67)36(64)33(61)27(19-56)74-45)16-14-52(4)23(24(54)17-49)7-8-30-50(2)11-10-31(51(3,22-58)29(50)9-12-53(30,52)5)76-46-42(37(65)34(62)28(20-57)75-46)78-43-40(68)41(25(59)21-72-43)77-44-38(66)35(63)32(60)26(18-55)73-44/h7,24-46,55-68H,8-22H2,1-6H3
InChIKey
AYZUQIMPXXZWAI-UHFFFAOYSA-N
Compound name
2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1134.5458 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1135.553076 336.5
[M+Na]+ 1157.535018 337.1
[M-H]- 1133.538524 332.9
[M+NH4]+ 1152.579623 336.1
[M+K]+ 1173.508958 328.9
[M+H-H2O]+ 1117.543060 333.0
[M+HCOO]- 1179.544001 335.9
[M+CH3COO]- 1193.559651 337.4
[M+Na-2H]- 1155.520466 362.0
[M]+ 1134.54525142 336.8
[M]- 1134.54634858 336.8
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.