PubChemLite - Marchantin h (C28H24O5)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(=C(C=C2)O)O)OC3=CC=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5

InChI

InChI=1S/C28H24O5/c29-24-14-9-20-5-4-19-2-1-3-23(16-19)33-28-21(11-15-25(30)27(28)31)10-6-18-7-12-22(13-8-18)32-26(24)17-20/h1-3,7-9,11-17,29-31H,4-6,10H2

InChIKey

BVVNNKLMNVFVGS-UHFFFAOYSA-N

Compound name

2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17,18-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]+	441.16966	202.6
[M+Na]+	463.15160	200.8
[M-H]-	439.15510	190.1
[M+NH4]+	458.19620	209.6
[M+K]+	479.12554	202.0
[M+H-H2O]+	423.15964	199.0
[M+HCOO]-	485.16058	197.7
[M+CH3COO]-	499.17623	202.8
[M+Na-2H]-	461.13705	210.8
[M]+	440.16183	203.5
[M]-	440.16293	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.16966

202.6

[M+Na]+

463.15160

200.8

[M-H]-

439.15510

190.1

[M+NH4]+

458.19620

209.6

[M+K]+

479.12554

202.0

[M+H-H2O]+

423.15964

199.0

[M+HCOO]-

485.16058

197.7

[M+CH3COO]-

499.17623

202.8

[M+Na-2H]-

461.13705

210.8

[M]+

440.16183

203.5

[M]-

440.16293

203.5

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

Marchantin h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe