PubChemLite - Juvenimicin b(1) (C31H53NO8)

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)C

InChI

InChI=1S/C31H53NO8/c1-9-27-20(4)14-18(2)10-11-25(34)19(3)15-23(12-13-33)30(22(6)26(35)17-28(36)39-27)40-31-29(37)24(32(7)8)16-21(5)38-31/h10-11,14,19-24,26-27,29-31,33,35,37H,9,12-13,15-17H2,1-8H3/b11-10+,18-14+

InChIKey

KOARRXOZPWLCJM-NJESZQPCSA-N

Compound name

(11E,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-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]+	568.38442	236.3
[M+Na]+	590.36636	242.5
[M+NH4]+	585.41096	236.7
[M+K]+	606.34030	240.1
[M-H]-	566.36986	240.7
[M+Na-2H]-	588.35181	233.1
[M]+	567.37659	237.6
[M]-	567.37769	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.38442

236.3

[M+Na]+

590.36636

242.5

[M+NH4]+

585.41096

236.7

[M+K]+

606.34030

240.1

[M-H]-

566.36986

240.7

[M+Na-2H]-

588.35181

233.1

[M]+

567.37659

237.6

[M]-

567.37769

237.6

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

Juvenimicin b(1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe