PubChemLite - Myriocin (C21H39NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@@](CO)(C(=O)O)N)O)O

InChI

InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1

InChIKey

ZZIKIHCNFWXKDY-GNTQXERDSA-N

Compound name

(E,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic 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]+	402.28502	203.8
[M+Na]+	424.26696	201.5
[M-H]-	400.27046	193.7
[M+NH4]+	419.31156	194.1
[M+K]+	440.24090	198.6
[M+H-H2O]+	384.27500	197.1
[M+HCOO]-	446.27594	195.7
[M+CH3COO]-	460.29159	219.5
[M+Na-2H]-	422.25241	196.8
[M]+	401.27719	191.1
[M]-	401.27829	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.28502

203.8

[M+Na]+

424.26696

201.5

[M-H]-

400.27046

193.7

[M+NH4]+

419.31156

194.1

[M+K]+

440.24090

198.6

[M+H-H2O]+

384.27500

197.1

[M+HCOO]-

446.27594

195.7

[M+CH3COO]-

460.29159

219.5

[M+Na-2H]-

422.25241

196.8

[M]+

401.27719

191.1

[M]-

401.27829

191.1

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

Myriocin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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