CID 134816204

[(3s,8r,9s,10r,11s,12s,13s,14s,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-14-hydroxy-10,13-dimethyl-12-[(e)-2-methylbut-2-enoyl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] (e)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C44H66O14
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@H](CC=C3[C@@]2(CC[C@@H](C3)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)C)O)OC)O)O)C)[C@]6(CC[C@@H]([C@]6([C@@H]1OC(=O)/C(=C/C)/C)C)C(=O)C)O
InChI
InChI=1S/C44H66O14/c1-11-21(3)39(49)56-36-32-29(44(51)18-16-28(23(5)45)43(44,9)38(36)58-40(50)22(4)12-2)14-13-26-19-27(15-17-42(26,32)8)55-31-20-30(46)35(25(7)53-31)57-41-34(48)37(52-10)33(47)24(6)54-41/h11-13,24-25,27-38,41,46-48,51H,14-20H2,1-10H3/b21-11+,22-12+/t24-,25-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+,37-,38-,41+,42+,43+,44+/m1/s1
InChIKey
ZTQIXDYXSIQYIN-JEYVVKMZSA-N
Compound name
[(3S,8R,9S,10R,11S,12S,13S,14S,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-14-hydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

818.44525 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.45253 279.3
[M+Na]+ 841.43447 280.5
[M-H]- 817.43797 278.9
[M+NH4]+ 836.47907 280.3
[M+K]+ 857.40841 273.4
[M+H-H2O]+ 801.44251 267.7
[M+HCOO]- 863.44345 281.4
[M+CH3COO]- 877.45910 284.4
[M+Na-2H]- 839.41992 302.2
[M]+ 818.44470 289.8
[M]- 818.44580 289.8
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.