PubChemLite - Inophyllolide chromanol (C25H24O5)

Structural Information

Molecular Formula

SMILES

CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C

InChI

InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3

InChIKey

BXENDTPSKAICGV-UHFFFAOYSA-N

Compound name

18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-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]+	405.16966	199.5
[M+Na]+	427.15160	210.1
[M-H]-	403.15510	210.1
[M+NH4]+	422.19620	211.0
[M+K]+	443.12554	208.6
[M+H-H2O]+	387.15964	189.2
[M+HCOO]-	449.16058	210.8
[M+CH3COO]-	463.17623	209.7
[M+Na-2H]-	425.13705	203.8
[M]+	404.16183	203.8
[M]-	404.16293	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.16966

199.5

[M+Na]+

427.15160

210.1

[M-H]-

403.15510

210.1

[M+NH4]+

422.19620

211.0

[M+K]+

443.12554

208.6

[M+H-H2O]+

387.15964

189.2

[M+HCOO]-

449.16058

210.8

[M+CH3COO]-

463.17623

209.7

[M+Na-2H]-

425.13705

203.8

[M]+

404.16183

203.8

[M]-

404.16293

203.8

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

Inophyllolide chromanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe