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 263.0
[M+Na]+ 815.41882 258.0
[M-H]- 791.42232 255.8
[M+NH4]+ 810.46342 259.9
[M+K]+ 831.39276 246.8
[M+H-H2O]+ 775.42686 254.0
[M+HCOO]- 837.42780 261.4
[M+CH3COO]- 851.44345 264.8
[M+Na-2H]- 813.40427 281.7
[M]+ 792.42905 263.5
[M]- 792.43015 263.5
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.