CID 131751414

(3b,16a)-dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] ester

Structural Information

Molecular Formula
C63H102O30
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)(C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O
InChI
InChI=1S/C63H102O30/c1-24-47(89-52-46(80)48(28(67)22-83-52)90-51-42(76)36(70)27(66)21-82-51)41(75)45(79)53(85-24)92-50-49(91-55-44(78)40(74)38(72)31(20-65)87-55)29(68)23-84-56(50)93-57(81)63-16-15-58(2,3)17-26(63)25-9-10-33-60(6)13-12-35(88-54-43(77)39(73)37(71)30(19-64)86-54)59(4,5)32(60)11-14-61(33,7)62(25,8)18-34(63)69/h9,24,26-56,64-80H,10-23H2,1-8H3
InChIKey
VXYPUHHQOBARSV-UHFFFAOYSA-N
Compound name
[3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1338.6456 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1339.6529 363.2
[M+Na]+ 1361.6348 366.3
[M-H]- 1337.6383 361.3
[M+NH4]+ 1356.6794 364.2
[M+K]+ 1377.6088 358.2
[M+H-H2O]+ 1321.6429 366.1
[M+HCOO]- 1383.6438 363.3
[M+CH3COO]- 1397.6595 363.9
[M+Na-2H]- 1359.6203 391.5
[M]+ 1338.6451 365.1
[M]- 1338.6461 365.1
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.