PubChemLite - 14-acetyldictyocarpine (C28H41NO9)

Structural Information

Molecular Formula

SMILES

CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC(=O)C)O)OC)OCO5)OC(=O)C)OC)C

InChI

InChI=1S/C28H41NO9/c1-7-29-12-24(4)9-8-18(34-6)27-21(24)22(38-15(3)31)28(23(27)29)26(35-13-36-28)11-17(33-5)16-10-25(27,32)20(26)19(16)37-14(2)30/h16-23,32H,7-13H2,1-6H3

InChIKey

YRFHHBLWWCMRSY-UHFFFAOYSA-N

Compound name

(21-acetyloxy-14-ethyl-2-hydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-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]+	536.28542	209.6
[M+Na]+	558.26736	213.1
[M-H]-	534.27086	212.0
[M+NH4]+	553.31196	229.8
[M+K]+	574.24130	212.2
[M+H-H2O]+	518.27540	204.8
[M+HCOO]-	580.27634	206.2
[M+CH3COO]-	594.29199	215.0
[M+Na-2H]-	556.25281	208.9
[M]+	535.27759	216.2
[M]-	535.27869	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.28542

209.6

[M+Na]+

558.26736

213.1

[M-H]-

534.27086

212.0

[M+NH4]+

553.31196

229.8

[M+K]+

574.24130

212.2

[M+H-H2O]+

518.27540

204.8

[M+HCOO]-

580.27634

206.2

[M+CH3COO]-

594.29199

215.0

[M+Na-2H]-

556.25281

208.9

[M]+

535.27759

216.2

[M]-

535.27869

216.2

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

14-acetyldictyocarpine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe