PubChemLite - Lamellarin n (C28H21NO8)

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)O)OC)O

InChI

InChI=1S/C28H21NO8/c1-34-20-5-4-14(9-17(20)30)24-25-16-11-23(36-3)19(32)12-21(16)37-28(33)27(25)29-7-6-13-8-18(31)22(35-2)10-15(13)26(24)29/h4-12,30-32H,1-3H3

InChIKey

POCZBHBFCIWCCV-UHFFFAOYSA-N

Compound name

7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-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]+	500.13398	219.5
[M+Na]+	522.11592	232.1
[M-H]-	498.11942	228.3
[M+NH4]+	517.16052	227.8
[M+K]+	538.08986	229.1
[M+H-H2O]+	482.12396	209.3
[M+HCOO]-	544.12490	234.3
[M+CH3COO]-	558.14055	228.7
[M+Na-2H]-	520.10137	222.5
[M]+	499.12615	231.7
[M]-	499.12725	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.13398

219.5

[M+Na]+

522.11592

232.1

[M-H]-

498.11942

228.3

[M+NH4]+

517.16052

227.8

[M+K]+

538.08986

229.1

[M+H-H2O]+

482.12396

209.3

[M+HCOO]-

544.12490

234.3

[M+CH3COO]-

558.14055

228.7

[M+Na-2H]-

520.10137

222.5

[M]+

499.12615

231.7

[M]-

499.12725

231.7

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

Lamellarin n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe