PubChemLite - Mabioside d (C42H70O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C5CCC6C7C(C(OC7(C(C6(C5(CCC4C3(C)C)C)C)O)O)CC=C(C)C)(C)O)C)O)O)O)O)O)O

InChI

InChI=1S/C42H70O14/c1-19(2)10-13-26-41(9,50)33-21-11-12-24-38(6)16-15-25(37(4,5)23(38)14-17-39(24,7)40(21,8)36(49)42(33,51)56-26)55-35-32(48)30(46)28(44)22(54-35)18-52-34-31(47)29(45)27(43)20(3)53-34/h10,20-36,43-51H,11-18H2,1-9H3

InChIKey

ORJZPSXCNAQWIV-UHFFFAOYSA-N

Compound name

1,2,7,13,17,17-hexamethyl-6-(3-methylbut-2-enyl)-16-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-3,4,7-triol

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]+	799.48384	268.1
[M+Na]+	821.46578	264.5
[M+NH4]+	816.51038	265.9
[M+K]+	837.43972	272.0
[M-H]-	797.46928	259.7
[M+Na-2H]-	819.45123	277.1
[M]+	798.47601	264.4
[M]-	798.47711	264.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

799.48384

268.1

[M+Na]+

821.46578

264.5

[M+NH4]+

816.51038

265.9

[M+K]+

837.43972

272.0

[M-H]-

797.46928

259.7

[M+Na-2H]-

819.45123

277.1

[M]+

798.47601

264.4

[M]-

798.47711

264.4

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

Mabioside d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe