PubChemLite - (-)-kanzonol f (C26H28O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C2=C(C=C1O)OCC3C2OC4=C3C=C5C=CC(OC5=C4)(C)C)OC)C

InChI

InChI=1S/C26H28O5/c1-14(2)6-7-16-19(27)11-22-23(24(16)28-5)25-18(13-29-22)17-10-15-8-9-26(3,4)31-20(15)12-21(17)30-25/h6,8-12,18,25,27H,7,13H2,1-5H3

InChIKey

SVHCNENPWOPFOI-UHFFFAOYSA-N

Compound name

15-methoxy-7,7-dimethyl-16-(3-methylbut-2-enyl)-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol

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]+	421.20094	203.9
[M+Na]+	443.18288	212.6
[M-H]-	419.18638	211.5
[M+NH4]+	438.22748	217.6
[M+K]+	459.15682	210.4
[M+H-H2O]+	403.19092	196.5
[M+HCOO]-	465.19186	213.0
[M+CH3COO]-	479.20751	213.1
[M+Na-2H]-	441.16833	205.3
[M]+	420.19311	209.4
[M]-	420.19421	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.20094

203.9

[M+Na]+

443.18288

212.6

[M-H]-

419.18638

211.5

[M+NH4]+

438.22748

217.6

[M+K]+

459.15682

210.4

[M+H-H2O]+

403.19092

196.5

[M+HCOO]-

465.19186

213.0

[M+CH3COO]-

479.20751

213.1

[M+Na-2H]-

441.16833

205.3

[M]+

420.19311

209.4

[M]-

420.19421

209.4

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

(-)-kanzonol f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe