CID 134815941

[(3s,8r,9s,10r,11s,12s,13s,14s,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-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
C45H68O14
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)OC)C)[C@]6(CC[C@@H]([C@]6([C@@H]1OC(=O)/C(=C/C)/C)C)C(=O)C)O
InChI
InChI=1S/C45H68O14/c1-12-22(3)40(49)57-37-33-30(45(51)19-17-29(24(5)46)44(45,9)39(37)59-41(50)23(4)13-2)15-14-27-20-28(16-18-43(27,33)8)56-32-21-31(52-10)36(26(7)54-32)58-42-35(48)38(53-11)34(47)25(6)55-42/h12-14,25-26,28-39,42,47-48,51H,15-21H2,1-11H3/b22-12+,23-13+/t25-,26-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+,38-,39-,42+,43+,44+,45+/m1/s1
InChIKey
OIMBHXWMWLTUJN-ODMQHKDESA-N
Compound name
[(3S,8R,9S,10R,11S,12S,13S,14S,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-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

832.4609 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.46818 282.5
[M+Na]+ 855.45012 283.8
[M-H]- 831.45362 282.4
[M+NH4]+ 850.49472 283.5
[M+K]+ 871.42406 275.9
[M+H-H2O]+ 815.45816 270.9
[M+HCOO]- 877.45910 284.5
[M+CH3COO]- 891.47475 307.3
[M+Na-2H]- 853.43557 305.3
[M]+ 832.46035 293.2
[M]- 832.46145 293.2
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.