CID 131752887

Mabioside c

Structural Information

Molecular Formula
C42H64O14
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]6C7=C(COC(=O)[C@]6([C@@]5(CCC4C3(C)C)C)C)[C@H](OC7=O)CC=C(C)C)C)O)O)O)O)O)O
InChI
InChI=1S/C42H64O14/c1-19(2)9-11-23-21-17-52-38(50)42(8)22(28(21)35(49)54-23)10-12-26-40(6)15-14-27(39(4,5)25(40)13-16-41(26,42)7)56-37-34(48)32(46)30(44)24(55-37)18-51-36-33(47)31(45)29(43)20(3)53-36/h9,20,22-27,29-34,36-37,43-48H,10-18H2,1-8H3/t20-,22+,23+,24+,25?,26?,27-,29-,30+,31+,32-,33+,34+,36+,37-,40-,41+,42-/m0/s1
InChIKey
MRRXLUATSGZGMZ-BDLJIMIMSA-N
Compound name
(1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-enyl)-7-[(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-17,21-dioxapentacyclo[12.8.0.02,11.05,10.015,19]docos-15(19)-ene-16,22-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.4296 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.43688 257.7
[M+Na]+ 815.41882 255.1
[M+NH4]+ 810.46342 256.1
[M+K]+ 831.39276 263.5
[M-H]- 791.42232 250.4
[M+Na-2H]- 813.40427 271.4
[M]+ 792.42905 254.5
[M]- 792.43015 254.5
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.