CID 21632587

(3s,6r,8s,9r,10r,13r,14s,15r,16r,17r)-3-[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2r,5r)-6-methyl-5-[2-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

Structural Information

Molecular Formula
C40H68O14
SMILES
C[C@H](CC[C@H](CCO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)C(C)C)[C@H]2[C@H]([C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@]3(C[C@H](C5=C[C@H](CC[C@]45C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)OC)O)O)C)O)O
InChI
InChI=1S/C40H68O14/c1-19(2)21(11-14-51-36-33(48)29(44)25(42)17-52-36)8-7-20(3)28-31(46)32(47)35-39(28,5)13-10-27-38(4)12-9-22(15-23(38)24(41)16-40(27,35)49)54-37-34(50-6)30(45)26(43)18-53-37/h15,19-22,24-37,41-49H,7-14,16-18H2,1-6H3/t20-,21-,22+,24-,25-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39-,40+/m1/s1
InChIKey
JUUHOFRRUNQLGZ-UYJYIQGLSA-N
Compound name
(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.4609 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.46818 270.7
[M+Na]+ 795.45012 272.4
[M-H]- 771.45362 267.2
[M+NH4]+ 790.49472 271.2
[M+K]+ 811.42406 269.5
[M+H-H2O]+ 755.45816 260.1
[M+HCOO]- 817.45910 272.4
[M+CH3COO]- 831.47475 275.6
[M+Na-2H]- 793.43557 292.9
[M]+ 772.46035 276.4
[M]- 772.46145 276.4
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.