PubChemLite - Hovenidulcioside a2 (C38H58O12)

Structural Information

Molecular Formula

SMILES

CC1=CC(OC1=O)CC(C(C)C2CCC3C4(CCC(C(C4CCC3(C25CC(=O)OC5)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)OC(=O)C

InChI

InChI=1S/C38H58O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h14,20,22-28,30-32,34,39,42-44H,8-13,15-18H2,1-7H3

InChIKey

QYJNHCJKVKCJTN-UHFFFAOYSA-N

Compound name

[3-[4b,8,8,10a-tetramethyl-2'-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[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]+	707.40008	256.5
[M+Na]+	729.38202	258.4
[M-H]-	705.38552	256.2
[M+NH4]+	724.42662	257.9
[M+K]+	745.35596	256.8
[M+H-H2O]+	689.39006	246.9
[M+HCOO]-	751.39100	259.4
[M+CH3COO]-	765.40665	278.6
[M+Na-2H]-	727.36747	275.8
[M]+	706.39225	263.2
[M]-	706.39335	263.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.40008

256.5

[M+Na]+

729.38202

258.4

[M-H]-

705.38552

256.2

[M+NH4]+

724.42662

257.9

[M+K]+

745.35596

256.8

[M+H-H2O]+

689.39006

246.9

[M+HCOO]-

751.39100

259.4

[M+CH3COO]-

765.40665

278.6

[M+Na-2H]-

727.36747

275.8

[M]+

706.39225

263.2

[M]-

706.39335

263.2

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

Hovenidulcioside a2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe