CID 164965

Glucodigifucoside

Structural Information

Molecular Formula
C35H54O13
SMILES
C[C@H]1C([C@H]([C@@H](C(O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22+,23+,25+,26-,27-,28+,29-,30?,31?,32-,33-,34+,35-/m0/s1
InChIKey
OQZGLOBKVNEEPK-HYYJYYHTSA-N
Compound name
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

682.35645 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.36373 257.9
[M+Na]+ 705.34567 259.3
[M-H]- 681.34917 253.2
[M+NH4]+ 700.39027 258.1
[M+K]+ 721.31961 262.9
[M+H-H2O]+ 665.35371 249.4
[M+HCOO]- 727.35465 259.6
[M+CH3COO]- 741.37030 263.1
[M+Na-2H]- 703.33112 274.2
[M]+ 682.35590 257.7
[M]- 682.35700 257.7
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