PubChemLite - Hapalosin g (C26H39NO6)

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

InChI

InChI=1S/C26H39NO6/c1-5-6-7-8-12-15-23-18(2)26(31)32-19(3)25(30)27(4)21(22(28)17-24(29)33-23)16-20-13-10-9-11-14-20/h9-11,13-14,18-19,21-23,28H,5-8,12,15-17H2,1-4H3/t18-,19-,21-,22+,23+/m0/s1

InChIKey

LMKYKYILQNHPKH-PXVQWCDCSA-N

Compound name

(2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-hydroxy-2,4,11-trimethyl-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	213.9
[M+Na]+	484.26696	218.6
[M-H]-	460.27046	216.5
[M+NH4]+	479.31156	215.7
[M+K]+	500.24090	216.8
[M+H-H2O]+	444.27500	208.4
[M+HCOO]-	506.27594	224.1
[M+CH3COO]-	520.29159	232.3
[M+Na-2H]-	482.25241	207.5
[M]+	461.27719	214.3
[M]-	461.27829	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.28502

213.9

[M+Na]+

484.26696

218.6

[M-H]-

460.27046

216.5

[M+NH4]+

479.31156

215.7

[M+K]+

500.24090

216.8

[M+H-H2O]+

444.27500

208.4

[M+HCOO]-

506.27594

224.1

[M+CH3COO]-

520.29159

232.3

[M+Na-2H]-

482.25241

207.5

[M]+

461.27719

214.3

[M]-

461.27829

214.3

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

Hapalosin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe