PubChemLite - Lamellarin t (C30H27NO9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C(=C4CCN3C5=C2C6=CC(=C(C=C6OC5=O)O)OC)OC)OC)OC)O

InChI

InChI=1S/C30H27NO9/c1-35-20-7-6-14(10-18(20)32)24-25-17-12-22(36-2)19(33)13-21(17)40-30(34)27(25)31-9-8-15-16(26(24)31)11-23(37-3)29(39-5)28(15)38-4/h6-7,10-13,32-33H,8-9H2,1-5H3

InChIKey

NKDLSUHQYRACEX-UHFFFAOYSA-N

Compound name

7-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16,17,18-tetramethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-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]+	546.17588	231.7
[M+Na]+	568.15782	242.1
[M-H]-	544.16132	240.6
[M+NH4]+	563.20242	238.5
[M+K]+	584.13176	240.7
[M+H-H2O]+	528.16586	220.8
[M+HCOO]-	590.16680	244.3
[M+CH3COO]-	604.18245	239.6
[M+Na-2H]-	566.14327	231.9
[M]+	545.16805	245.0
[M]-	545.16915	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.17588

231.7

[M+Na]+

568.15782

242.1

[M-H]-

544.16132

240.6

[M+NH4]+

563.20242

238.5

[M+K]+

584.13176

240.7

[M+H-H2O]+

528.16586

220.8

[M+HCOO]-

590.16680

244.3

[M+CH3COO]-

604.18245

239.6

[M+Na-2H]-

566.14327

231.9

[M]+

545.16805

245.0

[M]-

545.16915

245.0

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

Lamellarin t

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe