PubChemLite - N,4-o,15-o-trimethylryanodine (C28H41NO9)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)OC)OC(=O)C6=CC=CN6C)(C(C)C)O)C)OC)C)O

InChI

InChI=1S/C28H41NO9/c1-15(2)25(33)20(37-19(31)17-10-9-13-29(17)6)27(36-8)21(4)14-24(35-7)22(25,5)28(27,34)26(38-24)18(30)16(3)11-12-23(21,26)32/h9-10,13,15-16,18,20,30,32-34H,11-12,14H2,1-8H3

InChIKey

FRLUGWKVSMWDSX-UHFFFAOYSA-N

Compound name

(2,6,11,14-tetrahydroxy-9,13-dimethoxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) 1-methylpyrrole-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]+	536.28542	202.2
[M+Na]+	558.26736	210.1
[M-H]-	534.27086	203.0
[M+NH4]+	553.31196	228.7
[M+K]+	574.24130	207.0
[M+H-H2O]+	518.27540	201.3
[M+HCOO]-	580.27634	201.2
[M+CH3COO]-	594.29199	209.1
[M+Na-2H]-	556.25281	207.2
[M]+	535.27759	214.6
[M]-	535.27869	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.28542

202.2

[M+Na]+

558.26736

210.1

[M-H]-

534.27086

203.0

[M+NH4]+

553.31196

228.7

[M+K]+

574.24130

207.0

[M+H-H2O]+

518.27540

201.3

[M+HCOO]-

580.27634

201.2

[M+CH3COO]-

594.29199

209.1

[M+Na-2H]-

556.25281

207.2

[M]+

535.27759

214.6

[M]-

535.27869

214.6

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

N,4-o,15-o-trimethylryanodine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe