CID 71581120

26-deglucoprotodioscin

Structural Information

Molecular Formula
C45H74O17
SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO)O
InChI
InChI=1S/C45H74O17/c1-19(17-46)9-14-45(55)20(2)30-28(62-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)58-42-39(61-41-36(53)34(51)32(49)22(4)57-41)37(54)38(29(18-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h7,19-22,24-42,46-55H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
InChIKey
HTURSHLCTQHPMM-ZGXDEBHDSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

886.4926 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.49988 293.5
[M+Na]+ 909.48182 294.5
[M-H]- 885.48532 289.7
[M+NH4]+ 904.52642 294.1
[M+K]+ 925.45576 298.5
[M+H-H2O]+ 869.48986 289.5
[M+HCOO]- 931.49080 294.8
[M+CH3COO]- 945.50645 297.4
[M+Na-2H]- 907.46727 313.5
[M]+ 886.49205 296.3
[M]- 886.49315 296.3
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