PubChemLite - Hapalosin f (C26H39NO6)

Structural Information

Molecular Formula

SMILES

CCCCC[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/C26H39NO6/c1-6-7-9-14-22-18(4)26(31)33-24(17(2)3)25(30)27(5)20(21(28)16-23(29)32-22)15-19-12-10-8-11-13-19/h8,10-13,17-18,20-22,24,28H,6-7,9,14-16H2,1-5H3/t18-,20-,21+,22+,24-/m0/s1

InChIKey

BLSCHOWASFDSBC-BIRKEBMYSA-N

Compound name

(2S,5S,6R,10R,11S)-5-benzyl-6-hydroxy-4,11-dimethyl-10-pentyl-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]+	462.28502	213.3
[M+Na]+	484.26696	217.9
[M-H]-	460.27046	216.1
[M+NH4]+	479.31156	215.1
[M+K]+	500.24090	216.6
[M+H-H2O]+	444.27500	208.2
[M+HCOO]-	506.27594	222.6
[M+CH3COO]-	520.29159	233.3
[M+Na-2H]-	482.25241	205.9
[M]+	461.27719	213.2
[M]-	461.27829	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.28502

213.3

[M+Na]+

484.26696

217.9

[M-H]-

460.27046

216.1

[M+NH4]+

479.31156

215.1

[M+K]+

500.24090

216.6

[M+H-H2O]+

444.27500

208.2

[M+HCOO]-

506.27594

222.6

[M+CH3COO]-

520.29159

233.3

[M+Na-2H]-

482.25241

205.9

[M]+

461.27719

213.2

[M]-

461.27829

213.2

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

Hapalosin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe