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]+ 1135.5531 336.5
[M+Na]+ 1157.5350 337.1
[M-H]- 1133.5385 332.9
[M+NH4]+ 1152.5796 336.1
[M+K]+ 1173.5090 328.9
[M+H-H2O]+ 1117.5431 333.0
[M+HCOO]- 1179.5440 335.9
[M+CH3COO]- 1193.5597 337.4
[M+Na-2H]- 1155.5205 362.0
[M]+ 1134.5453 336.8
[M]- 1134.5463 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.