PubChemLite - Hexyl-sordaricin (C26H40O4)

Structural Information

Molecular Formula

SMILES

CCCCCCOC[C@@]12CC3C(CCC3[C@@]4(C1(C(=CC2C4)C(C)C)C(=O)O)C=O)C

InChI

InChI=1S/C26H40O4/c1-5-6-7-8-11-30-16-25-14-20-18(4)9-10-21(20)24(15-27)13-19(25)12-22(17(2)3)26(24,25)23(28)29/h12,15,17-21H,5-11,13-14,16H2,1-4H3,(H,28,29)/t18?,19?,20?,21?,24-,25+,26?/m0/s1

InChIKey

POYSCMLGQBFZGD-NBIRQEODSA-N

Compound name

(2R,9S)-9-formyl-2-(hexoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

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]+	417.29994	208.4
[M+Na]+	439.28188	212.9
[M-H]-	415.28538	210.5
[M+NH4]+	434.32648	232.3
[M+K]+	455.25582	206.9
[M+H-H2O]+	399.28992	205.5
[M+HCOO]-	461.29086	218.9
[M+CH3COO]-	475.30651	228.0
[M+Na-2H]-	437.26733	203.7
[M]+	416.29211	212.2
[M]-	416.29321	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.29994

208.4

[M+Na]+

439.28188

212.9

[M-H]-

415.28538

210.5

[M+NH4]+

434.32648

232.3

[M+K]+

455.25582

206.9

[M+H-H2O]+

399.28992

205.5

[M+HCOO]-

461.29086

218.9

[M+CH3COO]-

475.30651

228.0

[M+Na-2H]-

437.26733

203.7

[M]+

416.29211

212.2

[M]-

416.29321

212.2

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

Hexyl-sordaricin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe