PubChemLite - Lagerstroemine (C26H31NO5)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C=C1)C3CC(CC4N3CCCC4)OC(=O)CCC5=CC2=C(C=C5)O)OC

InChI

InChI=1S/C26H31NO5/c1-30-23-10-8-19-21-15-18(14-17-5-3-4-12-27(17)21)32-24(29)11-7-16-6-9-22(28)20(13-16)25(19)26(23)31-2/h6,8-10,13,17-18,21,28H,3-5,7,11-12,14-15H2,1-2H3

InChIKey

RYMSMTOEKVDTDB-UHFFFAOYSA-N

Compound name

9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26)-hexaen-15-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]+	438.22748	203.0
[M+Na]+	460.20942	206.8
[M-H]-	436.21292	201.5
[M+NH4]+	455.25402	210.8
[M+K]+	476.18336	204.0
[M+H-H2O]+	420.21746	196.1
[M+HCOO]-	482.21840	206.4
[M+CH3COO]-	496.23405	207.7
[M+Na-2H]-	458.19487	204.4
[M]+	437.21965	199.1
[M]-	437.22075	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.22748

203.0

[M+Na]+

460.20942

206.8

[M-H]-

436.21292

201.5

[M+NH4]+

455.25402

210.8

[M+K]+

476.18336

204.0

[M+H-H2O]+

420.21746

196.1

[M+HCOO]-

482.21840

206.4

[M+CH3COO]-

496.23405

207.7

[M+Na-2H]-

458.19487

204.4

[M]+

437.21965

199.1

[M]-

437.22075

199.1

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

Lagerstroemine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe