PubChemLite - Tovophyllin b (C28H28O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C3C=CC(OC3=C1O)(C)C)C(=O)C4=C(C5=C(C=C4O2)OC(C=C5)(C)C)O)C

InChI

InChI=1S/C28H28O6/c1-14(2)7-8-17-23(30)26-16(10-12-28(5,6)34-26)20-24(31)21-19(32-25(17)20)13-18-15(22(21)29)9-11-27(3,4)33-18/h7,9-13,29-30H,8H2,1-6H3

InChIKey

NKTLGMPGRFCLNF-UHFFFAOYSA-N

Compound name

10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16(21),19-octaen-2-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]+	461.19588	211.7
[M+Na]+	483.17782	228.8
[M+NH4]+	478.22242	221.4
[M+K]+	499.15176	217.6
[M-H]-	459.18132	219.0
[M+Na-2H]-	481.16327	215.1
[M]+	460.18805	217.0
[M]-	460.18915	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.19588

211.7

[M+Na]+

483.17782

228.8

[M+NH4]+

478.22242

221.4

[M+K]+

499.15176

217.6

[M-H]-

459.18132

219.0

[M+Na-2H]-

481.16327

215.1

[M]+

460.18805

217.0

[M]-

460.18915

217.0

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

Tovophyllin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe