PubChemLite - Rustmicin (C21H32O6)

Structural Information

Molecular Formula

SMILES

CC[C@H]1/C(=C/C(=C)C[C@@H](/C=C(/CC(C(=O)[C@H](C(=O)O1)C)(CO)O)\OC)C)/C

InChI

InChI=1S/C21H32O6/c1-7-18-15(4)9-13(2)8-14(3)10-17(26-6)11-21(25,12-22)19(23)16(5)20(24)27-18/h9-10,14,16,18,22,25H,2,7-8,11-12H2,1,3-6H3/b15-9+,17-10-/t14-,16+,18-,21?/m0/s1

InChIKey

WOFFENQLRMDHKE-CJAJMRFHSA-N

Compound name

(3R,7Z,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-7-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione

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]+	381.22716	185.7
[M+Na]+	403.20910	193.5
[M-H]-	379.21260	186.7
[M+NH4]+	398.25370	195.5
[M+K]+	419.18304	191.9
[M+H-H2O]+	363.21714	184.8
[M+HCOO]-	425.21808	199.1
[M+CH3COO]-	439.23373	212.9
[M+Na-2H]-	401.19455	182.2
[M]+	380.21933	185.1
[M]-	380.22043	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.22716

185.7

[M+Na]+

403.20910

193.5

[M-H]-

379.21260

186.7

[M+NH4]+

398.25370

195.5

[M+K]+

419.18304

191.9

[M+H-H2O]+

363.21714

184.8

[M+HCOO]-

425.21808

199.1

[M+CH3COO]-

439.23373

212.9

[M+Na-2H]-

401.19455

182.2

[M]+

380.21933

185.1

[M]-

380.22043

185.1

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

Rustmicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe