CID 131752956

28-glucosyloleanolic acid 3-[rhamnosyl-(1->2)-galactosyl-(1->3)-glucuronide]

Structural Information

Molecular Formula
C54H84O24
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C(=O)O)O)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C54H84O24/c1-21-28(56)30(58)34(62)44(71-21)77-41-33(61)32(60)39(42(66)67)76-47(41)74-38-36(64)40(43(68)69)75-46(37(38)65)73-27-12-13-51(6)25(50(27,4)5)11-14-53(8)26(51)10-9-22-23-19-49(2,3)15-17-54(23,18-16-52(22,53)7)48(70)78-45-35(63)31(59)29(57)24(20-55)72-45/h9,21,23-41,44-47,55-65H,10-20H2,1-8H3,(H,66,67)(H,68,69)
InChIKey
IMPZGAYJJGGWNV-UHFFFAOYSA-N
Compound name
6-[2-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1116.5353 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1117.5426 336.7
[M+Na]+ 1139.5245 337.4
[M-H]- 1115.5280 334.2
[M+NH4]+ 1134.5691 336.7
[M+K]+ 1155.4985 328.3
[M+H-H2O]+ 1099.5326 333.0
[M+HCOO]- 1161.5335 336.5
[M+CH3COO]- 1175.5492 338.0
[M+Na-2H]- 1137.5100 363.1
[M]+ 1116.5348 339.9
[M]- 1116.5358 339.9
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.