CID 131751191

Lucyoside j

Structural Information

Molecular Formula
C42H66O15
SMILES
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C=O)OC7C(C(C(C(O7)CO)O)O)O)C)C
InChI
InChI=1S/C42H66O15/c1-37(2)15-21-20-7-8-25-38(3)11-10-27(56-34-32(51)30(49)28(47)22(17-43)54-34)39(4,19-45)24(38)9-12-41(25,6)40(20,5)13-14-42(21,16-26(37)46)36(53)57-35-33(52)31(50)29(48)23(18-44)55-35/h7,19,21-35,43-44,46-52H,8-18H2,1-6H3
InChIKey
PMVQXJMFSBPEIC-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-formyl-3-hydroxy-2,2,6a,6b,9,12a-hexamethyl-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

810.4402 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.447476 281.0
[M+Na]+ 833.429418 283.2
[M-H]- 809.432924 275.8
[M+NH4]+ 828.474023 280.7
[M+K]+ 849.403358 272.8
[M+H-H2O]+ 793.437460 272.1
[M+HCOO]- 855.438401 281.9
[M+CH3COO]- 869.454051 284.9
[M+Na-2H]- 831.414866 303.8
[M]+ 810.43965142 283.4
[M]- 810.44074858 283.4
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.