PubChemLite - Juvenimicin b3 (C31H53NO9)

Structural Information

Molecular Formula

SMILES

CCC1C(/C=C(/C=C\C(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(CC(O2)C)N(C)C)O)CCO)C)\C)CO

InChI

InChI=1S/C31H53NO9/c1-8-27-23(17-34)13-18(2)9-10-25(35)19(3)14-22(11-12-33)30(21(5)26(36)16-28(37)40-27)41-31-29(38)24(32(6)7)15-20(4)39-31/h9-10,13,19-24,26-27,29-31,33-34,36,38H,8,11-12,14-17H2,1-7H3/b10-9-,18-13+

InChIKey

JVTZOZKNVJCKPG-FMPTWKBHSA-N

Compound name

(11Z,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-7-(2-hydroxyethyl)-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-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]+	584.37928	245.3
[M+Na]+	606.36122	246.3
[M-H]-	582.36472	247.6
[M+NH4]+	601.40582	241.9
[M+K]+	622.33516	247.2
[M+H-H2O]+	566.36926	241.6
[M+HCOO]-	628.37020	248.9
[M+CH3COO]-	642.38585	257.3
[M+Na-2H]-	604.34667	232.6
[M]+	583.37145	242.9
[M]-	583.37255	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.37928

245.3

[M+Na]+

606.36122

246.3

[M-H]-

582.36472

247.6

[M+NH4]+

601.40582

241.9

[M+K]+

622.33516

247.2

[M+H-H2O]+

566.36926

241.6

[M+HCOO]-

628.37020

248.9

[M+CH3COO]-

642.38585

257.3

[M+Na-2H]-

604.34667

232.6

[M]+

583.37145

242.9

[M]-

583.37255

242.9

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

Juvenimicin b3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe