PubChemLite - [acetyl-[(2r,4r)-5-[(2s,4r)-3-hydroxy-4-methoxy-6-methyl-5-[(2s,4s)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-dimethyl-[(e)-2-methylbut-2-enoyl]oxy-[?]yl] (e)-2-methylbut-2-enoate (C51H78O19)

Structural Information

Molecular Formula

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)/C(=C/C)/C)C)C(=O)C)O[C@H]6C[C@H](C(C(O6)C)O[C@H]7C([C@H](C(C(O7)C)O[C@H]8C([C@H](C(C(O8)CO)O)O)O)OC)O)OC)C

InChI

InChI=1S/C51H78O19/c1-12-23(3)44(58)66-41-42-48(8)17-15-29(20-28(48)14-18-50(42)51(70-50)19-16-30(25(5)53)49(51,9)43(41)69-45(59)24(4)13-2)64-33-21-31(60-10)38(26(6)62-33)67-47-37(57)40(61-11)39(27(7)63-47)68-46-36(56)35(55)34(54)32(22-52)65-46/h12-13,26-43,46-47,52,54-57H,14-22H2,1-11H3/b23-12+,24-13+/t26?,27?,28-,29-,30+,31+,32?,33-,34?,35-,36?,37?,38?,39?,40+,41-,42+,43+,46-,47-,48-,49-,50-,51+/m0/s1

InChIKey

JDMTZOJCBRPKNH-YMSBXFRBSA-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-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	995.52101	296.3
[M+Na]+	1017.5029	297.6
[M-H]-	993.50645	296.5
[M+NH4]+	1012.5476	297.4
[M+K]+	1033.4769	291.0
[M+H-H2O]+	977.51099	287.9
[M+HCOO]-	1039.5119	298.1
[M+CH3COO]-	1053.5276	300.6
[M+Na-2H]-	1015.4884	322.0
[M]+	994.51318	303.9
[M]-	994.51428	303.9

[acetyl-[(2r,4r)-5-[(2s,4r)-3-hydroxy-4-methoxy-6-methyl-5-[(2s,4s)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-dimethyl-[(e)-2-methylbut-2-enoyl]oxy-[?]yl] (e)-2-methylbut-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe