PubChemLite - Caryoptosidic acid (C16H24O11)

Structural Information

Molecular Formula

SMILES

CC1(C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O

InChI

InChI=1S/C16H24O11/c1-16(24)8(18)2-5-6(13(22)23)4-25-14(9(5)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4-5,7-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)

InChIKey

WAXHVHOTAZULHY-UHFFFAOYSA-N

Compound name

6,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

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]+	393.13915	183.6
[M+Na]+	415.12109	187.6
[M-H]-	391.12459	183.2
[M+NH4]+	410.16569	192.3
[M+K]+	431.09503	188.4
[M+H-H2O]+	375.12913	180.1
[M+HCOO]-	437.13007	187.2
[M+CH3COO]-	451.14572	210.1
[M+Na-2H]-	413.10654	181.7
[M]+	392.13132	182.3
[M]-	392.13242	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.13915

183.6

[M+Na]+

415.12109

187.6

[M-H]-

391.12459

183.2

[M+NH4]+

410.16569

192.3

[M+K]+

431.09503

188.4

[M+H-H2O]+

375.12913

180.1

[M+HCOO]-

437.13007

187.2

[M+CH3COO]-

451.14572

210.1

[M+Na-2H]-

413.10654

181.7

[M]+

392.13132

182.3

[M]-

392.13242

182.3

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

Caryoptosidic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe