CID 21589287

(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-[(e,2r,5r,6s)-6-methyl-5-propan-2-yl-7-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-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
C41H68O14
SMILES
C[C@H](CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)[C@@H](/C=C/[C@@H](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)C(C)C
InChI
InChI=1S/C41H68O14/c1-19(2)23(21(4)16-52-37-34(49)30(45)26(43)17-53-37)9-8-20(3)29-32(47)33(48)36-40(29,6)13-11-28-39(5)12-10-22(14-24(39)25(42)15-41(28,36)50)55-38-35(51-7)31(46)27(44)18-54-38/h8-9,14,19-23,25-38,42-50H,10-13,15-18H2,1-7H3/b9-8+/t20-,21-,22+,23+,25-,26-,27-,28-,29+,30+,31+,32-,33+,34-,35-,36-,37-,38+,39+,40-,41+/m1/s1
InChIKey
NYUXWEPIGQEPET-UBKPSMHSSA-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-[(E,2R,5R,6S)-6-methyl-5-propan-2-yl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-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

784.4609 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.46818 272.6
[M+Na]+ 807.45012 274.0
[M-H]- 783.45362 270.1
[M+NH4]+ 802.49472 273.3
[M+K]+ 823.42406 270.8
[M+H-H2O]+ 767.45816 261.6
[M+HCOO]- 829.45910 274.5
[M+CH3COO]- 843.47475 277.6
[M+Na-2H]- 805.43557 295.5
[M]+ 784.46035 280.3
[M]- 784.46145 280.3
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.