PubChemLite - Rhodojaponin i (C24H36O8)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)(C)O

InChI

InChI=1S/C24H36O8/c1-11(25)30-15-9-23-10-21(5,27)13(18(23)31-12(2)26)7-8-14(23)22(6,28)17-16-19(32-16)20(3,4)24(15,17)29/h13-19,27-29H,7-10H2,1-6H3/t13-,14+,15-,16+,17+,18-,19+,21-,22-,23+,24-/m1/s1

InChIKey

BQXZYRJBFJGDSL-PLZLAMROSA-N

Compound name

[(1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-17-acetyloxy-4,10,15-trihydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-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]+	453.24831	195.9
[M+Na]+	475.23025	203.4
[M-H]-	451.23375	199.5
[M+NH4]+	470.27485	212.6
[M+K]+	491.20419	201.7
[M+H-H2O]+	435.23829	197.2
[M+HCOO]-	497.23923	196.4
[M+CH3COO]-	511.25488	230.0
[M+Na-2H]-	473.21570	197.5
[M]+	452.24048	201.2
[M]-	452.24158	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.24831

195.9

[M+Na]+

475.23025

203.4

[M-H]-

451.23375

199.5

[M+NH4]+

470.27485

212.6

[M+K]+

491.20419

201.7

[M+H-H2O]+

435.23829

197.2

[M+HCOO]-

497.23923

196.4

[M+CH3COO]-

511.25488

230.0

[M+Na-2H]-

473.21570

197.5

[M]+

452.24048

201.2

[M]-

452.24158

201.2

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

Rhodojaponin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe