PubChemLite - Rabdosin c (C22H30O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC12C(CCC(C1CO)(C)C)OC(=O)C34C2C(CC(C3)C(=C)C4=O)O

InChI

InChI=1S/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h13-17,23,25H,1,5-10H2,2-4H3

InChIKey

OCELUFZNLBUKGF-UHFFFAOYSA-N

Compound name

[11-hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl 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]+	407.20644	190.4
[M+Na]+	429.18838	196.6
[M-H]-	405.19188	192.1
[M+NH4]+	424.23298	209.5
[M+K]+	445.16232	193.5
[M+H-H2O]+	389.19642	186.9
[M+HCOO]-	451.19736	195.0
[M+CH3COO]-	465.21301	223.4
[M+Na-2H]-	427.17383	190.9
[M]+	406.19861	190.2
[M]-	406.19971	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.20644

190.4

[M+Na]+

429.18838

196.6

[M-H]-

405.19188

192.1

[M+NH4]+

424.23298

209.5

[M+K]+

445.16232

193.5

[M+H-H2O]+

389.19642

186.9

[M+HCOO]-

451.19736

195.0

[M+CH3COO]-

465.21301

223.4

[M+Na-2H]-

427.17383

190.9

[M]+

406.19861

190.2

[M]-

406.19971

190.2

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

Rabdosin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe