PubChemLite - 3'-prenylrubranine (C30H34O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=C2C3=C1O[C@@]4(CC[C@@H]([C@@H]3C4)C(O2)(C)C)C)C(=O)/C=C/C5=CC=CC=C5)O)C

InChI

InChI=1S/C30H34O4/c1-18(2)11-13-20-26(32)25(23(31)14-12-19-9-7-6-8-10-19)28-24-21-17-30(5,34-27(20)24)16-15-22(21)29(3,4)33-28/h6-12,14,21-22,32H,13,15-17H2,1-5H3/b14-12+/t21-,22-,30+/m0/s1

InChIKey

FYCUILMSDSLIGD-NLBJBFNFSA-N

Compound name

(E)-1-[(1R,4S,13S)-9-hydroxy-1,5,5-trimethyl-10-(3-methylbut-2-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-3-phenylprop-2-en-1-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]+	459.25298	215.8
[M+Na]+	481.23492	220.3
[M-H]-	457.23842	220.1
[M+NH4]+	476.27952	228.5
[M+K]+	497.20886	216.4
[M+H-H2O]+	441.24296	205.3
[M+HCOO]-	503.24390	219.8
[M+CH3COO]-	517.25955	221.7
[M+Na-2H]-	479.22037	216.3
[M]+	458.24515	217.4
[M]-	458.24625	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.25298

215.8

[M+Na]+

481.23492

220.3

[M-H]-

457.23842

220.1

[M+NH4]+

476.27952

228.5

[M+K]+

497.20886

216.4

[M+H-H2O]+

441.24296

205.3

[M+HCOO]-

503.24390

219.8

[M+CH3COO]-

517.25955

221.7

[M+Na-2H]-

479.22037

216.3

[M]+

458.24515

217.4

[M]-

458.24625

217.4

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

3'-prenylrubranine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe