CID 163109825

(2r,3r,4s,5s,6r)-2-[[(3r,5s,6s,7r,9r,10r,13r,16r,17r)-7-[(2r,3r,4r,5s)-3,4-dihydroxy-5-[(1r)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-3,6-dihydroxy-10,13-dimethyl-17-[(e,2r)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol

Structural Information

Molecular Formula
C41H68O14
SMILES
C[C@H](/C=C/CC(C)C)[C@H]1[C@@H](CC2=C3[C@H](CC[C@]12C)[C@]4(CC[C@H](C[C@@H]4[C@@H]([C@@H]3O[C@H]5[C@@H]([C@H]([C@@H](O5)[C@@H](COC)O)O)O)O)O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)OC)O
InChI
InChI=1S/C41H68O14/c1-19(2)9-8-10-20(3)29-26(52-39-34(49)37(51-7)31(46)27(17-42)53-39)16-23-28-22(12-14-41(23,29)5)40(4)13-11-21(43)15-24(40)30(45)36(28)55-38-33(48)32(47)35(54-38)25(44)18-50-6/h8,10,19-22,24-27,29-39,42-49H,9,11-18H2,1-7H3/b10-8+/t20-,21-,22+,24-,25-,26-,27-,29+,30+,31+,32-,33-,34-,35+,36-,37+,38+,39-,40-,41+/m1/s1
InChIKey
IRTKUTYLWJYOHG-ZJQWHHTBSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-3,6-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.4609 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.46818 274.5
[M+Na]+ 807.45012 276.5
[M-H]- 783.45362 272.6
[M+NH4]+ 802.49472 275.6
[M+K]+ 823.42406 277.7
[M+H-H2O]+ 767.45816 264.2
[M+HCOO]- 829.45910 276.6
[M+CH3COO]- 843.47475 279.8
[M+Na-2H]- 805.43557 293.3
[M]+ 784.46035 280.1
[M]- 784.46145 280.1
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.