PubChemLite - Lamellarin alpha 20-hydrogen sulfate (C29H23NO11S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C=C4C=CN3C5=C2C6=CC(=C(C=C6OC5=O)OS(=O)(=O)O)OC)OC)OC)O

InChI

InChI=1S/C29H23NO11S/c1-36-19-6-5-15(9-18(19)31)25-26-17-12-23(39-4)24(41-42(33,34)35)13-20(17)40-29(32)28(26)30-8-7-14-10-21(37-2)22(38-3)11-16(14)27(25)30/h5-13,31H,1-4H3,(H,33,34,35)

InChIKey

JMOHRMCZYHDLSW-UHFFFAOYSA-N

Compound name

[12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-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]+	594.10648	237.0
[M+Na]+	616.08842	247.7
[M-H]-	592.09192	246.2
[M+NH4]+	611.13302	241.9
[M+K]+	632.06236	248.2
[M+H-H2O]+	576.09646	227.8
[M+HCOO]-	638.09740	247.5
[M+CH3COO]-	652.11305	256.3
[M+Na-2H]-	614.07387	242.6
[M]+	593.09865	255.6
[M]-	593.09975	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.10648

237.0

[M+Na]+

616.08842

247.7

[M-H]-

592.09192

246.2

[M+NH4]+

611.13302

241.9

[M+K]+

632.06236

248.2

[M+H-H2O]+

576.09646

227.8

[M+HCOO]-

638.09740

247.5

[M+CH3COO]-

652.11305

256.3

[M+Na-2H]-

614.07387

242.6

[M]+

593.09865

255.6

[M]-

593.09975

255.6

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

Lamellarin alpha 20-hydrogen sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe