PubChemLite - Hapalosin (C28H43NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H]1[C@@H](C(=O)O[C@H](C(=O)N([C@H]([C@@H](CC(=O)O1)O)CC2=CC=CC=C2)C)C(C)C)C

InChI

InChI=1S/C28H43NO6/c1-6-7-8-9-13-16-24-20(4)28(33)35-26(19(2)3)27(32)29(5)22(23(30)18-25(31)34-24)17-21-14-11-10-12-15-21/h10-12,14-15,19-20,22-24,26,30H,6-9,13,16-18H2,1-5H3/t20-,22-,23+,24+,26-/m0/s1

InChIKey

NJNAHFYVTBZQHU-LFFUDGMSSA-N

Compound name

(2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione

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]+	490.31633	222.1
[M+Na]+	512.29827	225.7
[M-H]-	488.30177	224.4
[M+NH4]+	507.34287	222.7
[M+K]+	528.27221	224.1
[M+H-H2O]+	472.30631	216.5
[M+HCOO]-	534.30725	230.7
[M+CH3COO]-	548.32290	239.1
[M+Na-2H]-	510.28372	213.6
[M]+	489.30850	222.6
[M]-	489.30960	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.31633

222.1

[M+Na]+

512.29827

225.7

[M-H]-

488.30177

224.4

[M+NH4]+

507.34287

222.7

[M+K]+

528.27221

224.1

[M+H-H2O]+

472.30631

216.5

[M+HCOO]-

534.30725

230.7

[M+CH3COO]-

548.32290

239.1

[M+Na-2H]-

510.28372

213.6

[M]+

489.30850

222.6

[M]-

489.30960

222.6

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

Hapalosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe