CID 14488060

Abrusoside c

Structural Information

Molecular Formula
C42H64O15
SMILES
CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C
InChI
InChI=1S/C42H64O15/c1-19-6-7-22(53-34(19)50)20(2)21-10-12-39(4)25-8-9-26-40(5,37(51)52)27(11-13-41(26)18-42(25,41)15-14-38(21,39)3)56-36-33(31(48)29(46)24(17-44)55-36)57-35-32(49)30(47)28(45)23(16-43)54-35/h6,20-33,35-36,43-49H,7-18H2,1-5H3,(H,51,52)/t20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,35-,36-,38+,39-,40-,41+,42-/m0/s1
InChIKey
NISBQKZXGCOUOU-UNEPLQKGSA-N
Compound name
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

369
Patents

808.4245 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.43178 268.1
[M+Na]+ 831.41372 271.8
[M-H]- 807.41722 265.4
[M+NH4]+ 826.45832 269.1
[M+K]+ 847.38766 266.1
[M+H-H2O]+ 791.42176 257.6
[M+HCOO]- 853.42270 270.4
[M+CH3COO]- 867.43835 273.6
[M+Na-2H]- 829.39917 290.5
[M]+ 808.42395 272.5
[M]- 808.42505 272.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.