PubChemLite - Baciphelacin (C22H34N2O6)

Structural Information

Molecular Formula

SMILES

CCC(C(C(C(C)C(=O)NC(CC(C)C)C1CC2=C(C(=CC=C2)O)C(=O)O1)O)O)N

InChI

InChI=1S/C22H34N2O6/c1-5-14(23)20(27)19(26)12(4)21(28)24-15(9-11(2)3)17-10-13-7-6-8-16(25)18(13)22(29)30-17/h6-8,11-12,14-15,17,19-20,25-27H,5,9-10,23H2,1-4H3,(H,24,28)

InChIKey

NGHPDQGNXFFIQH-UHFFFAOYSA-N

Compound name

5-amino-3,4-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-methylheptanamide

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]+	423.24898	205.1
[M+Na]+	445.23092	204.0
[M-H]-	421.23442	203.8
[M+NH4]+	440.27552	211.2
[M+K]+	461.20486	204.4
[M+H-H2O]+	405.23896	198.0
[M+HCOO]-	467.23990	212.6
[M+CH3COO]-	481.25555	233.1
[M+Na-2H]-	443.21637	197.2
[M]+	422.24115	202.3
[M]-	422.24225	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.24898

205.1

[M+Na]+

445.23092

204.0

[M-H]-

421.23442

203.8

[M+NH4]+

440.27552

211.2

[M+K]+

461.20486

204.4

[M+H-H2O]+

405.23896

198.0

[M+HCOO]-

467.23990

212.6

[M+CH3COO]-

481.25555

233.1

[M+Na-2H]-

443.21637

197.2

[M]+

422.24115

202.3

[M]-

422.24225

202.3

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

Baciphelacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe