PubChemLite - Lamellarin .alpha. 20-disulfate (C29H25NO11S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C=C4C=CN3C5C2C6=CC(=C(C=C6OC5=O)OS(=O)(=O)O)OC)OC)OC)O

InChI

InChI=1S/C29H25NO11S/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/h5-13,26,28,31H,1-4H3,(H,33,34,35)

InChIKey

KSSNXLXJCRPRCU-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-5,7,9,12,14,16,18,20-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]+	596.12208	233.9
[M+Na]+	618.10402	241.1
[M-H]-	594.10752	241.2
[M+NH4]+	613.14862	238.3
[M+K]+	634.07796	241.7
[M+H-H2O]+	578.11206	225.6
[M+HCOO]-	640.11300	239.2
[M+CH3COO]-	654.12865	257.9
[M+Na-2H]-	616.08947	237.2
[M]+	595.11425	247.8
[M]-	595.11535	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.12208

233.9

[M+Na]+

618.10402

241.1

[M-H]-

594.10752

241.2

[M+NH4]+

613.14862

238.3

[M+K]+

634.07796

241.7

[M+H-H2O]+

578.11206

225.6

[M+HCOO]-

640.11300

239.2

[M+CH3COO]-

654.12865

257.9

[M+Na-2H]-

616.08947

237.2

[M]+

595.11425

247.8

[M]-

595.11535

247.8

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

Lamellarin .alpha. 20-disulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe