CID 134816648

[(3s,8s,9s,10r,11s,12s,13s,14r,17s)-17-acetyl-3-[(2r,4r,5r,6r)-5-[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-12-[(e)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-11-yl] benzoate

Structural Information

Molecular Formula
C47H66O15
SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@@H]2[C@]3(CC[C@@H](CC3=CC[C@]2([C@@]4([C@]1([C@H](CC4)C(=O)C)C)O)O)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)C)O)OC)O)OC)C)OC(=O)C7=CC=CC=C7
InChI
InChI=1S/C47H66O15/c1-10-24(2)41(51)62-40-38(60-42(52)28-14-12-11-13-15-28)39-44(6)19-17-30(22-29(44)16-20-46(39,53)47(54)21-18-31(25(3)48)45(40,47)7)59-33-23-32(55-8)36(27(5)57-33)61-43-35(50)37(56-9)34(49)26(4)58-43/h10-16,26-27,30-40,43,49-50,53-54H,17-23H2,1-9H3/b24-10+/t26-,27-,30+,31-,32-,33+,34-,35-,36-,37-,38+,39-,40-,43+,44+,45+,46+,47-/m1/s1
InChIKey
NCNUWEUJHGAHJS-BTSSGHGXSA-N
Compound name
[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

870.4402 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.44748 289.5
[M+Na]+ 893.42942 292.4
[M-H]- 869.43292 289.8
[M+NH4]+ 888.47402 291.0
[M+K]+ 909.40336 283.2
[M+H-H2O]+ 853.43746 277.1
[M+HCOO]- 915.43840 291.9
[M+CH3COO]- 929.45405 294.6
[M+Na-2H]- 891.41487 311.2
[M]+ 870.43965 301.7
[M]- 870.44075 301.7
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.