CID 3055965

Desglucodigitonin

Structural Information

Molecular Formula
C50H82O24
SMILES
C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)[C@H](C4[C@@]3(CCC5C4CCC6[C@@]5(CC(C(C6)[C@@]7([C@@H]([C@H]([C@H]([C@@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C)C)O)C)OC1
InChI
InChI=1S/C50H82O24/c1-18-7-10-49(67-16-18)19(2)29-41(73-49)35(60)30-21-6-5-20-11-23(24(54)12-48(20,4)22(21)8-9-47(29,30)3)50(74-46-40(65)37(62)33(58)27(14-52)69-46)43(71-44-38(63)31(56)25(55)17-66-44)42(34(59)28(15-53)72-50)70-45-39(64)36(61)32(57)26(13-51)68-45/h18-46,51-65H,5-17H2,1-4H3/t18-,19+,20?,21?,22?,23?,24?,25-,26-,27-,28+,29+,30?,31+,32+,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+,46+,47-,48+,49?,50+/m1/s1
InChIKey
UQXYFHWTJCVQDS-DBXQGTFUSA-N
Compound name
(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6S)-2-[(3S,4R,5'R,7S,8R,9S,13S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-5-hydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

1066.5197 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.5270 318.2
[M+Na]+ 1089.5089 318.8
[M-H]- 1065.5124 314.1
[M+NH4]+ 1084.5535 318.8
[M+K]+ 1105.4829 324.7
[M+H-H2O]+ 1049.5170 321.2
[M+HCOO]- 1111.5179 318.8
[M+CH3COO]- 1125.5336 320.7
[M+Na-2H]- 1087.4944 340.5
[M]+ 1066.5192 318.2
[M]- 1066.5202 318.2
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

patents stripe