PubChemLite - Plagiochin e (C28H24O4)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C3=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C(C=C3)O)C(=CC=C2)O

InChI

InChI=1S/C28H24O4/c29-22-11-14-24-21(17-22)10-5-19-8-15-25(30)27(16-19)32-23-12-6-18(7-13-23)4-9-20-2-1-3-26(31)28(20)24/h1-3,6-8,11-17,29-31H,4-5,9-10H2

InChIKey

NSCJOIQNVRCXIF-UHFFFAOYSA-N

Compound name

2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12,17-triol

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]+	425.17473	202.2
[M+Na]+	447.15667	201.7
[M-H]-	423.16017	190.5
[M+NH4]+	442.20127	210.8
[M+K]+	463.13061	200.8
[M+H-H2O]+	407.16471	198.9
[M+HCOO]-	469.16565	200.1
[M+CH3COO]-	483.18130	203.3
[M+Na-2H]-	445.14212	210.0
[M]+	424.16690	202.1
[M]-	424.16800	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.17473

202.2

[M+Na]+

447.15667

201.7

[M-H]-

423.16017

190.5

[M+NH4]+

442.20127

210.8

[M+K]+

463.13061

200.8

[M+H-H2O]+

407.16471

198.9

[M+HCOO]-

469.16565

200.1

[M+CH3COO]-

483.18130

203.3

[M+Na-2H]-

445.14212

210.0

[M]+

424.16690

202.1

[M]-

424.16800

202.1

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

Plagiochin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe