PubChemLite - Anhydroryanodine (C25H33NO8)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@]2([C@@]3(CC(=O)O[C@@]2([C@@H]1O)[C@@]4([C@]3([C@@H](C(=C4C)C(C)C)OC(=O)C5=CC=CN5)O)O)C)O

InChI

InChI=1S/C25H33NO8/c1-12(2)17-14(4)23(31)24(32,19(17)33-20(29)15-7-6-10-26-15)21(5)11-16(27)34-25(23)18(28)13(3)8-9-22(21,25)30/h6-7,10,12-13,18-19,26,28,30-32H,8-9,11H2,1-5H3/t13-,18+,19+,21-,22-,23+,24+,25+/m0/s1

InChIKey

PFPMKZBSCJNBMC-KGSHZRFRSA-N

Compound name

[(1R,2R,5R,6S,7S,8S,11S,12R)-2,6,8,12-tetrahydroxy-3,7,11-trimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-5-yl] 1H-pyrrole-2-carboxylate

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]+	476.22788	204.8
[M+Na]+	498.20982	212.4
[M-H]-	474.21332	207.9
[M+NH4]+	493.25442	224.5
[M+K]+	514.18376	209.2
[M+H-H2O]+	458.21786	204.3
[M+HCOO]-	520.21880	208.6
[M+CH3COO]-	534.23445	228.1
[M+Na-2H]-	496.19527	204.0
[M]+	475.22005	206.7
[M]-	475.22115	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.22788

204.8

[M+Na]+

498.20982

212.4

[M-H]-

474.21332

207.9

[M+NH4]+

493.25442

224.5

[M+K]+

514.18376

209.2

[M+H-H2O]+

458.21786

204.3

[M+HCOO]-

520.21880

208.6

[M+CH3COO]-

534.23445

228.1

[M+Na-2H]-

496.19527

204.0

[M]+

475.22005

206.7

[M]-

475.22115

206.7

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

Anhydroryanodine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe