CID 73816496

Camellioside b

Structural Information

Molecular Formula
C55H86O25
SMILES
CC(=O)OC1C(OC(C(C1O)O)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(=O)C7(C6CC(CC7)(C)C)O)C)C)C)C(=O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)CO
InChI
InChI=1S/C55H86O25/c1-22(59)72-40-27(21-58)75-47(38(67)36(40)65)80-44-41(77-48-43(35(64)33(62)26(20-57)74-48)79-46-37(66)34(63)32(61)25(19-56)73-46)39(68)42(45(69)70)78-49(44)76-31-12-13-52(6)28(51(31,4)5)11-14-53(7)29(52)10-9-23-24-17-50(2,3)15-16-55(24,71)30(60)18-54(23,53)8/h9,24-29,31-44,46-49,56-58,61-68,71H,10-21H2,1-8H3,(H,69,70)
InChIKey
LMZLCIKMDCPHLL-UHFFFAOYSA-N
Compound name
5-[5-acetyloxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl)oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

1146.5458 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1147.5531 326.5
[M+Na]+ 1169.5350 322.7
[M+NH4]+ 1164.5796 325.4
[M+K]+ 1185.5090 330.7
[M-H]- 1145.5385 320.6
[M+Na-2H]- 1167.5205 346.8
[M]+ 1146.5453 324.7
[M]- 1146.5463 324.7
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

patents stripe