Plantarenaloside (C16H24O9)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@]2([C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

InChI

InChI=1S/C16H24O9/c1-7-2-3-16(22)8(4-17)6-23-14(10(7)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6-7,9-15,18-22H,2-3,5H2,1H3/t7-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1

InChIKey

QCCRICPXIMDIGF-FHZCTKOVSA-N

Compound name

(1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde

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]+	361.149306	178.5
[M+Na]+	383.131248	183.6
[M-H]-	359.134754	180.5
[M+NH4]+	378.175853	190.1
[M+K]+	399.105188	183.2
[M+H-H2O]+	343.139290	174.4
[M+HCOO]-	405.140231	185.9
[M+CH3COO]-	419.155881	205.5
[M+Na-2H]-	381.116696	178.2
[M]+	360.14148142	177.6
[M]-	360.14257858	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.149306

178.5

[M+Na]+

383.131248

183.6

[M-H]-

359.134754

180.5

[M+NH4]+

378.175853

190.1

[M+K]+

399.105188

183.2

[M+H-H2O]+

343.139290

174.4

[M+HCOO]-

405.140231

185.9

[M+CH3COO]-

419.155881

205.5

[M+Na-2H]-

381.116696

178.2

[M]+

360.14148142

177.6

[M]-

360.14257858

177.6

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

Plantarenaloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe