CID 131752489

Mabioside a

Structural Information

Molecular Formula
C48H78O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@@]4(C5CC[C@@H]6[C@@H]7C(=O)O[C@@H]([C@@]7(O[C@@H]([C@]6([C@@]5(CCC4C3(C)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)CC=C(C)C)C)O)O)O)O)O)O
InChI
InChI=1S/C48H78O19/c1-20(2)10-13-28-48(9)29(39(59)64-28)22-11-12-26-45(6)16-15-27(65-41-37(57)35(55)32(52)24(63-41)19-60-40-36(56)33(53)30(50)21(3)61-40)44(4,5)25(45)14-17-46(26,7)47(22,8)43(67-48)66-42-38(58)34(54)31(51)23(18-49)62-42/h10,21-38,40-43,49-58H,11-19H2,1-9H3/t21-,22+,23+,24+,25?,26?,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1
InChIKey
JDYBTMHCHWARHS-UZTDFSENSA-N
Compound name
(1R,2R,3R,5R,6R,9S,10R,14R,17S)-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-enyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,7-dioxapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

958.51373 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.521006 299.4
[M+Na]+ 981.502948 299.7
[M-H]- 957.506454 295.3
[M+NH4]+ 976.547553 299.6
[M+K]+ 997.476888 297.3
[M+H-H2O]+ 941.510990 298.9
[M+HCOO]- 1003.511931 300.3
[M+CH3COO]- 1017.527581 302.8
[M+Na-2H]- 979.488396 324.4
[M]+ 958.51318142 302.0
[M]- 958.51427858 302.0
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

No patent data available for this compound.