CID 129909383

[(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-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]octadecan-8-yl] benzoate

Structural Information

Molecular Formula
C53H76O19
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[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/C53H76O19/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/h10-15,27-28,30-45,48-49,54,56-59H,16-24H2,1-9H3/b25-10+/t27?,28?,30-,31-,32+,33+,34?,35-,36?,37-,38?,39?,40?,41?,42+,43-,44+,45+,48-,49-,50-,51-,52-,53+/m0/s1
InChIKey
BBZIDTNRQQZBHW-OXWWTDCLSA-N
Compound name
[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-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]octadecan-8-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1016.4981 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.5054 303.8
[M+Na]+ 1039.4873 306.6
[M-H]- 1015.4908 304.0
[M+NH4]+ 1034.5319 305.4
[M+K]+ 1055.4613 299.5
[M+H-H2O]+ 999.49536 294.4
[M+HCOO]- 1061.4963 305.9
[M+CH3COO]- 1075.5120 308.2
[M+Na-2H]- 1037.4728 328.2
[M]+ 1016.4976 313.9
[M]- 1016.4986 313.9
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.