CID 129908674

[(1s,3r,6s,7s,8s,9s,10s,11r,14s)-6-acetyl-14-[(2r,4r)-5-[(2s,4r)-3-hydroxy-4-methoxy-6-methyl-5-[(2s,4s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-9-[(e)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-en-8-yl] benzoate

Structural Information

Molecular Formula
C53H74O19
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](CC3=CC[C@@]24[C@@]5(O4)CC[C@@H]([C@]5([C@@H]1OC(=O)C6=CC=CC=C6)C)C(=O)C)O[C@H]7C[C@H](C(C(O7)C)O[C@H]8C([C@H](C(C(O8)C)O[C@H]9C([C@H](C(C(O9)CO)O)O)O)OC)O)OC)C
InChI
InChI=1S/C53H74O19/c1-10-25(2)46(60)68-43-44-50(6)19-17-31(22-30(50)16-20-52(44)53(72-52)21-18-32(26(3)55)51(53,7)45(43)71-47(61)29-14-12-11-13-15-29)66-35-23-33(62-8)40(27(4)64-35)69-49-39(59)42(63-9)41(28(5)65-49)70-48-38(58)37(57)36(56)34(24-54)67-48/h10-16,27-28,31-45,48-49,54,56-59H,17-24H2,1-9H3/b25-10+/t27?,28?,31-,32+,33+,34?,35-,36?,37-,38?,39?,40?,41?,42+,43-,44+,45+,48-,49-,50-,51-,52-,53+/m0/s1
InChIKey
PADBMMOLMHFLOU-SUOKTEJYSA-N
Compound name
[(1S,3R,6S,7S,8S,9S,10S,11R,14S)-6-acetyl-14-[(2R,4R)-5-[(2S,4R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-en-8-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1014.4824 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.4897 302.0
[M+Na]+ 1037.4716 305.3
[M-H]- 1013.4751 302.7
[M+NH4]+ 1032.5162 303.9
[M+K]+ 1053.4456 297.8
[M+H-H2O]+ 997.47966 292.6
[M+HCOO]- 1059.4806 304.4
[M+CH3COO]- 1073.4963 306.7
[M+Na-2H]- 1035.4571 326.5
[M]+ 1014.4819 313.4
[M]- 1014.4829 313.4
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.