CID 134816205

[(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] (e)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C45H68O15
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)OC)C
InChI
InChI=1S/C45H68O15/c1-12-22(3)39(49)58-36-37-42(8)17-15-28(57-31-21-30(53-10)34(26(7)55-31)59-41-33(48)35(54-11)32(47)25(6)56-41)20-27(42)14-18-44(37,51)45(52)19-16-29(24(5)46)43(45,9)38(36)60-40(50)23(4)13-2/h12-14,25-26,28-38,41,47-48,51-52H,15-21H2,1-11H3/b22-12+,23-13+/t25-,26-,28+,29-,30-,31+,32-,33-,34-,35-,36+,37-,38-,41+,42+,43+,44+,45-/m1/s1
InChIKey
QBCAXOFGLUAHGX-AJKUUQPBSA-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] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

848.4558 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.46308 280.7
[M+Na]+ 871.44502 282.1
[M-H]- 847.44852 280.9
[M+NH4]+ 866.48962 281.8
[M+K]+ 887.41896 273.3
[M+H-H2O]+ 831.45306 269.5
[M+HCOO]- 893.45400 282.9
[M+CH3COO]- 907.46965 285.8
[M+Na-2H]- 869.43047 303.8
[M]+ 848.45525 290.5
[M]- 848.45635 290.5
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.