PubChemLite - Lamellarin .alpha. (C29H25NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H25NO8/c1-34-20-6-5-15(9-18(20)31)25-26-17-12-22(35-2)19(32)13-21(17)38-29(33)28(26)30-8-7-14-10-23(36-3)24(37-4)11-16(14)27(25)30/h5-13,26,28,31-32H,1-4H3

InChIKey

PYYHFDZTWYLLTG-UHFFFAOYSA-N

Compound name

7-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-5,7,9,12,14,16,18,20-octaen-3-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]+	516.16528	223.6
[M+Na]+	538.14722	232.5
[M-H]-	514.15072	231.5
[M+NH4]+	533.19182	231.4
[M+K]+	554.12116	230.0
[M+H-H2O]+	498.15526	213.2
[M+HCOO]-	560.15620	234.0
[M+CH3COO]-	574.17185	231.1
[M+Na-2H]-	536.13267	223.1
[M]+	515.15745	232.3
[M]-	515.15855	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.16528

223.6

[M+Na]+

538.14722

232.5

[M-H]-

514.15072

231.5

[M+NH4]+

533.19182

231.4

[M+K]+

554.12116

230.0

[M+H-H2O]+

498.15526

213.2

[M+HCOO]-

560.15620

234.0

[M+CH3COO]-

574.17185

231.1

[M+Na-2H]-

536.13267

223.1

[M]+

515.15745

232.3

[M]-

515.15855

232.3

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

Lamellarin .alpha.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe