PubChemLite - Lamellarin .alpha. 13,20-disulfate (C29H25NO14S2)

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)OS(=O)(=O)O

InChI

InChI=1S/C29H25NO14S2/c1-38-18-6-5-15(10-23(18)43-45(32,33)34)25-26-17-12-22(41-4)24(44-46(35,36)37)13-19(17)42-29(31)28(26)30-8-7-14-9-20(39-2)21(40-3)11-16(14)27(25)30/h5-13,26,28H,1-4H3,(H,32,33,34)(H,35,36,37)

InChIKey

IOUAFHNPAAIHQP-UHFFFAOYSA-N

Compound name

[2-methoxy-5-(8,16,17-trimethoxy-3-oxo-7-sulfooxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-5,7,9,12,14,16,18,20-octaen-12-yl)phenyl] 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]+	676.07894	242.2
[M+Na]+	698.06088	246.5
[M-H]-	674.06438	247.7
[M+NH4]+	693.10548	242.7
[M+K]+	714.03482	249.8
[M+H-H2O]+	658.06892	235.9
[M+HCOO]-	720.06986	242.4
[M+CH3COO]-	734.08551	267.6
[M+Na-2H]-	696.04633	253.5
[M]+	675.07111	259.2
[M]-	675.07221	259.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.07894

242.2

[M+Na]+

698.06088

246.5

[M-H]-

674.06438

247.7

[M+NH4]+

693.10548

242.7

[M+K]+

714.03482

249.8

[M+H-H2O]+

658.06892

235.9

[M+HCOO]-

720.06986

242.4

[M+CH3COO]-

734.08551

267.6

[M+Na-2H]-

696.04633

253.5

[M]+

675.07111

259.2

[M]-

675.07221

259.2

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

Lamellarin .alpha. 13,20-disulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe