CID 171378906

Nplc0393

Structural Information

Molecular Formula
C49H78O18
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@@H]4C3(C)C)C)C)[C@]7(C[C@H](OC7=O)C=C(C)C)O)C)COC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O
InChI
InChI=1S/C49H78O18/c1-22(2)18-25-19-49(59,44(58)63-25)27-12-16-47(8)26(27)10-11-31-46(7)15-14-32(45(5,6)30(46)13-17-48(31,47)9)65-43-40(67-42-38(57)36(55)33(52)23(3)62-42)39(35(54)29(64-43)21-60-24(4)50)66-41-37(56)34(53)28(51)20-61-41/h18,23,25-43,51-57,59H,10-17,19-21H2,1-9H3/t23-,25-,26-,27+,28-,29-,30-,31-,32+,33-,34+,35-,36+,37-,38+,39+,40-,41+,42-,43+,46+,47-,48-,49+/m1/s1
InChIKey
AXBJYHWXSQPRFA-LQEJRRLRSA-N
Compound name
[(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(3S,5S,8R,9R,10R,13R,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

954.5188 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.52608 302.2
[M+Na]+ 977.50802 302.9
[M-H]- 953.51152 300.9
[M+NH4]+ 972.55262 302.9
[M+K]+ 993.48196 301.9
[M+H-H2O]+ 937.51606 296.7
[M+HCOO]- 999.51700 303.4
[M+CH3COO]- 1013.5327 305.8
[M+Na-2H]- 975.49347 323.6
[M]+ 954.51825 305.3
[M]- 954.51935 305.3
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.