PubChemLite - Lamellarin w (C30H25NO9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H25NO9/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/h6-13,32-33H,1-5H3

InChIKey

WIDPXKJPGQIMKM-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),5,7,9,12,14,16,18,20-nonaen-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]+	544.16023	232.3
[M+Na]+	566.14217	244.4
[M-H]-	542.14567	242.1
[M+NH4]+	561.18677	239.3
[M+K]+	582.11611	243.0
[M+H-H2O]+	526.15021	221.1
[M+HCOO]-	588.15115	247.5
[M+CH3COO]-	602.16680	241.1
[M+Na-2H]-	564.12762	233.9
[M]+	543.15240	248.1
[M]-	543.15350	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.16023

232.3

[M+Na]+

566.14217

244.4

[M-H]-

542.14567

242.1

[M+NH4]+

561.18677

239.3

[M+K]+

582.11611

243.0

[M+H-H2O]+

526.15021

221.1

[M+HCOO]-

588.15115

247.5

[M+CH3COO]-

602.16680

241.1

[M+Na-2H]-

564.12762

233.9

[M]+

543.15240

248.1

[M]-

543.15350

248.1

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

Lamellarin w

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe