PubChemLite - Chinenoside iii (C44H70O18)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2C1C3(CCC4C(C3C2)CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O

InChI

InChI=1S/C44H70O18/c1-18(15-56-41-38(54)35(51)33(49)29(14-45)61-41)5-6-27-19(2)31-28(60-27)13-23-21-12-25(46)24-11-20(7-9-43(24,3)22(21)8-10-44(23,31)4)59-42-39(55)36(52)34(50)30(62-42)17-58-40-37(53)32(48)26(47)16-57-40/h18,20-24,26,28-42,45,47-55H,5-17H2,1-4H3

InChIKey

ZKCRBHUUXPULDX-UHFFFAOYSA-N

Compound name

7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-16-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	887.46352	289.0
[M+Na]+	909.44546	287.9
[M+NH4]+	904.49006	288.1
[M+K]+	925.41940	295.0
[M-H]-	885.44896	282.3
[M+Na-2H]-	907.43091	301.9
[M]+	886.45569	286.9
[M]-	886.45679	286.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

887.46352

289.0

[M+Na]+

909.44546

287.9

[M+NH4]+

904.49006

288.1

[M+K]+

925.41940

295.0

[M-H]-

885.44896

282.3

[M+Na-2H]-

907.43091

301.9

[M]+

886.45569

286.9

[M]-

886.45679

286.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chinenoside iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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