PubChemLite - Lamellarin v 20-sulfate (C30H27NO13S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C(=C4CC(N3C5=C2C6=CC(=C(C=C6OC5=O)OS(=O)(=O)O)OC)O)OC)OC)OC)O

InChI

InChI=1S/C30H27NO13S/c1-38-18-7-6-13(8-17(18)32)24-25-16-10-20(39-2)21(44-45(35,36)37)12-19(16)43-30(34)27(25)31-23(33)11-15-14(26(24)31)9-22(40-3)29(42-5)28(15)41-4/h6-10,12,23,32-33H,11H2,1-5H3,(H,35,36,37)

InChIKey

NGKXLYIOYXEKKH-UHFFFAOYSA-N

Compound name

[21-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16,17,18-tetramethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-7-yl] hydrogen sulfate

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]+	642.12758	243.8
[M+Na]+	664.10952	251.5
[M-H]-	640.11302	250.9
[M+NH4]+	659.15412	245.8
[M+K]+	680.08346	254.2
[M+H-H2O]+	624.11756	235.1
[M+HCOO]-	686.11850	249.7
[M+CH3COO]-	700.13415	266.0
[M+Na-2H]-	662.09497	254.5
[M]+	641.11975	262.1
[M]-	641.12085	262.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.12758

243.8

[M+Na]+

664.10952

251.5

[M-H]-

640.11302

250.9

[M+NH4]+

659.15412

245.8

[M+K]+

680.08346

254.2

[M+H-H2O]+

624.11756

235.1

[M+HCOO]-

686.11850

249.7

[M+CH3COO]-

700.13415

266.0

[M+Na-2H]-

662.09497

254.5

[M]+

641.11975

262.1

[M]-

641.12085

262.1

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

Lamellarin v 20-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe