CID 131861

Momorcharaside a

Structural Information

Molecular Formula
C42H72O15
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]3(C2CC=C4[C@@H]3CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)C)[C@@H]([C@H]([C@H](C(C)(C)O)O)O)O
InChI
InChI=1S/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3/t19-,20+,22-,23+,24+,25?,26?,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37-,40+,41+,42-/m0/s1
InChIKey
WBYJYPOPDKQBQJ-SAWDJCFZSA-N
Compound name
(3R,4R,5S,6S)-2-methyl-6-[(9S,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

816.4871 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.494376 275.9
[M+Na]+ 839.476318 278.1
[M-H]- 815.479824 274.3
[M+NH4]+ 834.520923 276.9
[M+K]+ 855.450258 273.3
[M+H-H2O]+ 799.484360 264.9
[M+HCOO]- 861.485301 278.0
[M+CH3COO]- 875.500951 281.0
[M+Na-2H]- 837.461766 299.2
[M]+ 816.48655142 282.9
[M]- 816.48764858 282.9
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

patents stripe