CID 21589286

(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,5s,6s)-6-methyl-5-propan-2-yl-7-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-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
C41H70O14
SMILES
C[C@H](CC[C@H]([C@H](C)CO[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/C41H70O14/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/h14,19-23,25-38,42-50H,8-13,15-18H2,1-7H3/t20-,21-,22+,23+,25-,26-,27-,28-,29+,30+,31+,32-,33+,34-,35-,36-,37-,38+,39+,40-,41+/m1/s1
InChIKey
XAHVHHZPUHYSQI-PZBLFFEXSA-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,5S,6S)-6-methyl-5-propan-2-yl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-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

786.47656 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.48384 274.2
[M+Na]+ 809.46578 275.8
[M-H]- 785.46928 271.6
[M+NH4]+ 804.51038 274.9
[M+K]+ 825.43972 272.5
[M+H-H2O]+ 769.47382 263.3
[M+HCOO]- 831.47476 276.0
[M+CH3COO]- 845.49041 279.2
[M+Na-2H]- 807.45123 297.2
[M]+ 786.47601 282.0
[M]- 786.47711 282.0
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.