CID 44575936

Abrusoside d

Structural Information

Molecular Formula
C42H62O16
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)C(=O)O)O)O)O)C)C
InChI
InChI=1S/C42H62O16/c1-18-6-7-21(54-34(18)51)19(2)20-10-12-39(4)23-8-9-24-40(5,37(52)53)25(11-13-41(24)17-42(23,41)15-14-38(20,39)3)56-36-32(28(46)26(44)22(16-43)55-36)58-35-30(48)27(45)29(47)31(57-35)33(49)50/h6,19-32,35-36,43-48H,7-17H2,1-5H3,(H,49,50)(H,52,53)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28-,29-,30+,31-,32+,35-,36-,38+,39-,40-,41+,42-/m0/s1
InChIKey
KLBQQJXKVACGIQ-DMBDAVFKSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-7-carboxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

549
Patents

822.4038 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.41108 270.1
[M+Na]+ 845.39302 273.3
[M-H]- 821.39652 268.2
[M+NH4]+ 840.43762 271.1
[M+K]+ 861.36696 267.4
[M+H-H2O]+ 805.40106 259.3
[M+HCOO]- 867.40200 272.4
[M+CH3COO]- 881.41765 275.5
[M+Na-2H]- 843.37847 292.8
[M]+ 822.40325 275.6
[M]- 822.40435 275.6
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