Lyngbyatoxi b (C27H39N3O3)

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)O)C=C)CO

InChI

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

InChIKey

RLQWNZUFDRUTMZ-LERHOHMLSA-N

Compound name

(10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-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]+	454.306406	214.1
[M+Na]+	476.288348	211.8
[M-H]-	452.291854	212.2
[M+NH4]+	471.332953	212.4
[M+K]+	492.262288	210.9
[M+H-H2O]+	436.296390	203.6
[M+HCOO]-	498.297331	212.6
[M+CH3COO]-	512.312981	212.9
[M+Na-2H]-	474.273796	212.9
[M]+	453.29858142	212.3
[M]-	453.29967858	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.306406

214.1

[M+Na]+

476.288348

211.8

[M-H]-

452.291854

212.2

[M+NH4]+

471.332953

212.4

[M+K]+

492.262288

210.9

[M+H-H2O]+

436.296390

203.6

[M+HCOO]-

498.297331

212.6

[M+CH3COO]-

512.312981

212.9

[M+Na-2H]-

474.273796

212.9

[M]+

453.29858142

212.3

[M]-

453.29967858

212.3

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

Lyngbyatoxi b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe