PubChemLite - Lyngbyatoxin c (C27H39N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H39N3O3/c1-8-27(6,13-9-12-26(4,5)33)20-10-11-21-22-18(15-28-23(20)22)14-19(16-31)29-25(32)24(17(2)3)30(21)7/h8-12,15,17,19,24,28,31,33H,1,13-14,16H2,2-7H3,(H,29,32)/b12-9+/t19-,24-,27-/m0/s1

InChIKey

VMLLPMJDAXPWAA-PIKNDIPASA-N

Compound name

(10S,13S)-5-[(3R,5E)-7-hydroxy-3,7-dimethylocta-1,5-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]+	454.30641	213.2
[M+Na]+	476.28835	210.9
[M-H]-	452.29185	211.4
[M+NH4]+	471.33295	211.5
[M+K]+	492.26229	210.0
[M+H-H2O]+	436.29639	202.7
[M+HCOO]-	498.29733	211.8
[M+CH3COO]-	512.31298	212.0
[M+Na-2H]-	474.27380	212.1
[M]+	453.29858	211.5
[M]-	453.29968	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.30641

213.2

[M+Na]+

476.28835

210.9

[M-H]-

452.29185

211.4

[M+NH4]+

471.33295

211.5

[M+K]+

492.26229

210.0

[M+H-H2O]+

436.29639

202.7

[M+HCOO]-

498.29733

211.8

[M+CH3COO]-

512.31298

212.0

[M+Na-2H]-

474.27380

212.1

[M]+

453.29858

211.5

[M]-

453.29968

211.5

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

Lyngbyatoxin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe