CID 171116443

Mantuoluoside c

Structural Information

Molecular Formula
C40H66O14
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)[C@@H](C/C(=C(\C)/CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)/C)O
InChI
InChI=1S/C40H66O14/c1-18(19(2)17-51-37-35(49)33(47)31(45)28(15-41)53-37)12-26(43)20(3)23-6-7-24-30-25(9-11-40(23,24)5)39(4)10-8-22(13-21(39)14-27(30)44)52-38-36(50)34(48)32(46)29(16-42)54-38/h14,20,22-38,41-50H,6-13,15-17H2,1-5H3/b19-18+/t20-,22-,23+,24-,25-,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40+/m0/s1
InChIKey
UCMDMYVDPCGQAP-VJHBBKCSSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(E,5R,6S)-5-hydroxy-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.44525 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.45253 269.9
[M+Na]+ 793.43447 270.7
[M-H]- 769.43797 266.6
[M+NH4]+ 788.47907 270.4
[M+K]+ 809.40841 269.9
[M+H-H2O]+ 753.44251 258.8
[M+HCOO]- 815.44345 271.5
[M+CH3COO]- 829.45910 274.8
[M+Na-2H]- 791.41992 292.6
[M]+ 770.44470 277.3
[M]- 770.44580 277.3
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

No patent data available for this compound.