PubChemLite - Daldiniside a (C15H20O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H](C2=C(O1)C=CC=C2O[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C15H20O7/c1-7-5-8(17)12-9(20-7)3-2-4-10(12)21-15-14(19)13(18)11(6-16)22-15/h2-4,7-8,11,13-19H,5-6H2,1H3/t7-,8-,11-,13-,14-,15+/m1/s1

InChIKey

YZHXEQPQTJRHFC-UEIOZHCVSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[(2R,4R)-4-hydroxy-2-methyl-3,4-dihydro-2H-chromen-5-yl]oxy]oxolane-3,4-diol

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]+	313.12818	168.5
[M+Na]+	335.11012	174.9
[M-H]-	311.11362	172.5
[M+NH4]+	330.15472	181.0
[M+K]+	351.08406	174.0
[M+H-H2O]+	295.11816	163.3
[M+HCOO]-	357.11910	180.5
[M+CH3COO]-	371.13475	198.0
[M+Na-2H]-	333.09557	169.2
[M]+	312.12035	168.6
[M]-	312.12145	168.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.12818

168.5

[M+Na]+

335.11012

174.9

[M-H]-

311.11362

172.5

[M+NH4]+

330.15472

181.0

[M+K]+

351.08406

174.0

[M+H-H2O]+

295.11816

163.3

[M+HCOO]-

357.11910

180.5

[M+CH3COO]-

371.13475

198.0

[M+Na-2H]-

333.09557

169.2

[M]+

312.12035

168.6

[M]-

312.12145

168.6

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

Daldiniside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe