PubChemLite - 6-deoxyerythronolide b (C21H38O6)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)C)C)C)O)C

InChI

InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1

InChIKey

HQZOLNNEQAKEHT-IBBGRPSASA-N

Compound name

(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-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]+	387.27413	192.0
[M+Na]+	409.25607	198.9
[M-H]-	385.25957	191.7
[M+NH4]+	404.30067	199.7
[M+K]+	425.23001	197.1
[M+H-H2O]+	369.26411	191.4
[M+HCOO]-	431.26505	200.7
[M+CH3COO]-	445.28070	217.2
[M+Na-2H]-	407.24152	182.9
[M]+	386.26630	188.4
[M]-	386.26740	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.27413

192.0

[M+Na]+

409.25607

198.9

[M-H]-

385.25957

191.7

[M+NH4]+

404.30067

199.7

[M+K]+

425.23001

197.1

[M+H-H2O]+

369.26411

191.4

[M+HCOO]-

431.26505

200.7

[M+CH3COO]-

445.28070

217.2

[M+Na-2H]-

407.24152

182.9

[M]+

386.26630

188.4

[M]-

386.26740

188.4

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

6-deoxyerythronolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe