PubChemLite - Juvenimicin a2 (C30H51NO8)

Structural Information

Molecular Formula

SMILES

CCC1C(C2C(O2)(/C=C/C(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3C(C(CC(O3)C)N(C)C)O)C)C)C)C

InChI

InChI=1S/C30H51NO8/c1-10-24-20(6)28-30(7,39-28)12-11-22(32)16(2)13-17(3)27(19(5)23(33)15-25(34)37-24)38-29-26(35)21(31(8)9)14-18(4)36-29/h11-12,16-21,23-24,26-29,33,35H,10,13-15H2,1-9H3/b12-11+

InChIKey

NMAABBNXENXPAD-VAWYXSNFSA-N

Compound name

(14E)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-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]+	554.36873	227.1
[M+Na]+	576.35067	232.5
[M-H]-	552.35417	234.4
[M+NH4]+	571.39527	224.5
[M+K]+	592.32461	235.1
[M+H-H2O]+	536.35871	226.7
[M+HCOO]-	598.35965	230.9
[M+CH3COO]-	612.37530	256.0
[M+Na-2H]-	574.33612	219.9
[M]+	553.36090	231.0
[M]-	553.36200	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.36873

227.1

[M+Na]+

576.35067

232.5

[M-H]-

552.35417

234.4

[M+NH4]+

571.39527

224.5

[M+K]+

592.32461

235.1

[M+H-H2O]+

536.35871

226.7

[M+HCOO]-

598.35965

230.9

[M+CH3COO]-

612.37530

256.0

[M+Na-2H]-

574.33612

219.9

[M]+

553.36090

231.0

[M]-

553.36200

231.0

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

Juvenimicin a2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe