PubChemLite - Uvi 3003 (C28H36O4)

Structural Information

Molecular Formula

SMILES

CCCCCOC1=CC2=C(C=C1C3=C(C=CC(=C3)/C=C/C(=O)O)O)C(CCC2(C)C)(C)C

InChI

InChI=1S/C28H36O4/c1-6-7-8-15-32-25-18-23-22(27(2,3)13-14-28(23,4)5)17-21(25)20-16-19(9-11-24(20)29)10-12-26(30)31/h9-12,16-18,29H,6-8,13-15H2,1-5H3,(H,30,31)/b12-10+

InChIKey

APJSHECCIRQQDV-ZRDIBKRKSA-N

Compound name

(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid

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]+	437.26863	208.6
[M+Na]+	459.25057	214.9
[M-H]-	435.25407	212.9
[M+NH4]+	454.29517	222.3
[M+K]+	475.22451	209.1
[M+H-H2O]+	419.25861	200.9
[M+HCOO]-	481.25955	221.9
[M+CH3COO]-	495.27520	230.6
[M+Na-2H]-	457.23602	207.0
[M]+	436.26080	211.5
[M]-	436.26190	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.26863

208.6

[M+Na]+

459.25057

214.9

[M-H]-

435.25407

212.9

[M+NH4]+

454.29517

222.3

[M+K]+

475.22451

209.1

[M+H-H2O]+

419.25861

200.9

[M+HCOO]-

481.25955

221.9

[M+CH3COO]-

495.27520

230.6

[M+Na-2H]-

457.23602

207.0

[M]+

436.26080

211.5

[M]-

436.26190

211.5

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

Uvi 3003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe