PubChemLite - Lyngbyatoxin a (C27H39N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C(C=CC(=C23)N1C)[C@](C)(CCC=C(C)C)C=C)CO

InChI

InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25-,27-/m0/s1

InChIKey

KISDGNGREAJPQR-OICBGKIFSA-N

Compound name

(10S,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

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]+	438.31151	210.0
[M+Na]+	460.29345	207.9
[M-H]-	436.29695	208.2
[M+NH4]+	455.33805	208.4
[M+K]+	476.26739	207.0
[M+H-H2O]+	420.30149	199.6
[M+HCOO]-	482.30243	208.7
[M+CH3COO]-	496.31808	209.0
[M+Na-2H]-	458.27890	209.3
[M]+	437.30368	208.4
[M]-	437.30478	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.31151

210.0

[M+Na]+

460.29345

207.9

[M-H]-

436.29695

208.2

[M+NH4]+

455.33805

208.4

[M+K]+

476.26739

207.0

[M+H-H2O]+

420.30149

199.6

[M+HCOO]-

482.30243

208.7

[M+CH3COO]-

496.31808

209.0

[M+Na-2H]-

458.27890

209.3

[M]+

437.30368

208.4

[M]-

437.30478

208.4

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

Lyngbyatoxin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe