CID 134816544

[(3s,8s,9s,10r,11s,12s,13s,14r,17s)-17-acetyl-3-[(2r,4r,5s,6r)-5-[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-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] (e)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C44H66O15
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](CC3=CC[C@]2([C@]4(CC[C@@H]([C@]4([C@@H]1OC(=O)/C(=C/C)/C)C)C(=O)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)O)C
InChI
InChI=1S/C44H66O15/c1-11-21(3)38(49)57-35-36-41(8)16-14-27(56-30-20-29(46)33(25(7)54-30)58-40-32(48)34(53-10)31(47)24(6)55-40)19-26(41)13-17-43(36,51)44(52)18-15-28(23(5)45)42(44,9)37(35)59-39(50)22(4)12-2/h11-13,24-25,27-37,40,46-48,51-52H,14-20H2,1-10H3/b21-11+,22-12+/t24-,25-,27+,28-,29-,30+,31-,32-,33-,34-,35+,36-,37-,40+,41+,42+,43+,44-/m1/s1
InChIKey
CLDXWYYWXFNCCT-HQWLSASLSA-N
Compound name
[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-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] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

834.4402 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.44748 277.8
[M+Na]+ 857.42942 279.1
[M-H]- 833.43292 277.8
[M+NH4]+ 852.47402 278.8
[M+K]+ 873.40336 271.1
[M+H-H2O]+ 817.43746 266.6
[M+HCOO]- 879.43840 280.0
[M+CH3COO]- 893.45405 283.0
[M+Na-2H]- 855.41487 300.9
[M]+ 834.43965 287.4
[M]- 834.44075 287.4
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.