PubChemLite - Cassitoroside (C25H32O14)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C(C2=C(C=C(C=C2C=C1OC3C(C(CO3)(CO)O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC

InChI

InChI=1S/C25H32O14/c1-10(28)16-13(38-24-22(32)25(33,8-27)9-36-24)5-11-4-12(34-2)6-14(17(11)21(16)35-3)37-23-20(31)19(30)18(29)15(7-26)39-23/h4-6,15,18-20,22-24,26-27,29-33H,7-9H2,1-3H3

InChIKey

PGDDDJBSORSPAG-UHFFFAOYSA-N

Compound name

1-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,6-dimethoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone

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]+	557.18648	224.6
[M+Na]+	579.16842	228.4
[M-H]-	555.17192	221.6
[M+NH4]+	574.21302	225.9
[M+K]+	595.14236	225.8
[M+H-H2O]+	539.17646	214.5
[M+HCOO]-	601.17740	228.1
[M+CH3COO]-	615.19305	245.2
[M+Na-2H]-	577.15387	243.5
[M]+	556.17865	230.2
[M]-	556.17975	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.18648

224.6

[M+Na]+

579.16842

228.4

[M-H]-

555.17192

221.6

[M+NH4]+

574.21302

225.9

[M+K]+

595.14236

225.8

[M+H-H2O]+

539.17646

214.5

[M+HCOO]-

601.17740

228.1

[M+CH3COO]-

615.19305

245.2

[M+Na-2H]-

577.15387

243.5

[M]+

556.17865

230.2

[M]-

556.17975

230.2

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

Cassitoroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe