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]+ 811.44748 281.0
[M+Na]+ 833.42942 283.2
[M-H]- 809.43292 275.8
[M+NH4]+ 828.47402 280.7
[M+K]+ 849.40336 272.8
[M+H-H2O]+ 793.43746 272.1
[M+HCOO]- 855.43840 281.9
[M+CH3COO]- 869.45405 284.9
[M+Na-2H]- 831.41487 303.8
[M]+ 810.43965 283.4
[M]- 810.44075 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.