PubChemLite - Hovenidulcioside a1 (C44H68O16)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC(C6(C5(CCC4C3(C)C)C)CC(=O)OC6)C(C)C(CC7C=C(C(=O)O7)C)OC(=O)C)C)CO)O)O)O)O)O

InChI

InChI=1S/C44H68O16/c1-20-15-24(57-38(20)53)16-26(56-23(4)46)21(2)25-9-10-29-42(7)13-12-30(41(5,6)28(42)11-14-43(29,8)44(25)17-31(47)54-19-44)59-40-37(35(51)33(49)27(18-45)58-40)60-39-36(52)34(50)32(48)22(3)55-39/h15,21-22,24-30,32-37,39-40,45,48-52H,9-14,16-19H2,1-8H3

InChIKey

ODNHLYCLMUNJRG-UHFFFAOYSA-N

Compound name

[3-[7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)butan-2-yl] acetate

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]+	853.45802	281.7
[M+Na]+	875.43996	282.4
[M-H]-	851.44346	281.4
[M+NH4]+	870.48456	282.9
[M+K]+	891.41390	282.0
[M+H-H2O]+	835.44800	275.1
[M+HCOO]-	897.44894	283.8
[M+CH3COO]-	911.46459	286.7
[M+Na-2H]-	873.42541	303.3
[M]+	852.45019	288.1
[M]-	852.45129	288.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

853.45802

281.7

[M+Na]+

875.43996

282.4

[M-H]-

851.44346

281.4

[M+NH4]+

870.48456

282.9

[M+K]+

891.41390

282.0

[M+H-H2O]+

835.44800

275.1

[M+HCOO]-

897.44894

283.8

[M+CH3COO]-

911.46459

286.7

[M+Na-2H]-

873.42541

303.3

[M]+

852.45019

288.1

[M]-

852.45129

288.1

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

Hovenidulcioside a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe