PubChemLite - 2,3-seco-2,3-dioxo-lyngbyatoxin a (C27H39N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1C(=O)N[C@@H](CC(=O)C2=C(N1C)C=CC(=C2NC=O)[C@](C)(CCC=C(C)C)C=C)CO

InChI

InChI=1S/C27H39N3O4/c1-8-27(6,13-9-10-17(2)3)20-11-12-21-23(24(20)28-16-32)22(33)14-19(15-31)29-26(34)25(18(4)5)30(21)7/h8,10-12,16,18-19,25,31H,1,9,13-15H2,2-7H3,(H,28,32)(H,29,34)/t19-,25-,27-/m0/s1

InChIKey

JYUKIYQJAAZEOB-BYGVMDBSSA-N

Compound name

N-[(2S,5S)-9-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-3,7-dioxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazonin-8-yl]formamide

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]+	470.30135	212.1
[M+Na]+	492.28329	210.7
[M-H]-	468.28679	210.6
[M+NH4]+	487.32789	210.7
[M+K]+	508.25723	209.3
[M+H-H2O]+	452.29133	201.8
[M+HCOO]-	514.29227	211.0
[M+CH3COO]-	528.30792	211.3
[M+Na-2H]-	490.26874	211.4
[M]+	469.29352	210.7
[M]-	469.29462	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.30135

212.1

[M+Na]+

492.28329

210.7

[M-H]-

468.28679

210.6

[M+NH4]+

487.32789

210.7

[M+K]+

508.25723

209.3

[M+H-H2O]+

452.29133

201.8

[M+HCOO]-

514.29227

211.0

[M+CH3COO]-

528.30792

211.3

[M+Na-2H]-

490.26874

211.4

[M]+

469.29352

210.7

[M]-

469.29462

210.7

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

2,3-seco-2,3-dioxo-lyngbyatoxin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe