CID 131751639

6-[(8a-acetyloxy-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]-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C55H86O25
SMILES
CC(=O)OC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)(C)C
InChI
InChI=1S/C55H86O25/c1-22(59)80-55-16-15-50(2,3)17-24(55)23-9-10-29-52(6)13-12-31(51(4,5)28(52)11-14-53(29,7)54(23,8)18-30(55)60)75-49-43(78-47-39(68)36(65)33(62)26(20-57)73-47)40(69)41(44(79-49)45(70)71)76-48-42(37(66)34(63)27(21-58)74-48)77-46-38(67)35(64)32(61)25(19-56)72-46/h9,24-29,31-44,46-49,56-58,61-69H,10-21H2,1-8H3,(H,70,71)
InChIKey
LVPIRHCYMUTMPZ-UHFFFAOYSA-N
Compound name
6-[(8a-acetyloxy-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]-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
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 338.6
[M+Na]+ 1169.5350 339.7
[M-H]- 1145.5385 335.8
[M+NH4]+ 1164.5796 338.6
[M+K]+ 1185.5090 330.1
[M+H-H2O]+ 1129.5431 335.9
[M+HCOO]- 1191.5440 338.4
[M+CH3COO]- 1205.5597 339.8
[M+Na-2H]- 1167.5205 364.9
[M]+ 1146.5453 340.1
[M]- 1146.5463 340.1
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.