PubChemLite - 8-farnesyloxy-3-(1h-tetrazol-5-yl)coumarin (C25H30N4O3)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/COC1=CC=CC2=C1OC(=O)C(=C2)C3=NNN=N3)/C)/C)C

InChI

InChI=1S/C25H30N4O3/c1-17(2)8-5-9-18(3)10-6-11-19(4)14-15-31-22-13-7-12-20-16-21(24-26-28-29-27-24)25(30)32-23(20)22/h7-8,10,12-14,16H,5-6,9,11,15H2,1-4H3,(H,26,27,28,29)/b18-10+,19-14+

InChIKey

UHODORZLRVPIQO-VBYAGUOWSA-N

Compound name

3-(2H-tetrazol-5-yl)-8-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-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]+	435.23906	211.3
[M+Na]+	457.22100	217.7
[M-H]-	433.22450	212.6
[M+NH4]+	452.26560	216.0
[M+K]+	473.19494	210.9
[M+H-H2O]+	417.22904	200.1
[M+HCOO]-	479.22998	224.2
[M+CH3COO]-	493.24563	227.7
[M+Na-2H]-	455.20645	209.1
[M]+	434.23123	216.2
[M]-	434.23233	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.23906

211.3

[M+Na]+

457.22100

217.7

[M-H]-

433.22450

212.6

[M+NH4]+

452.26560

216.0

[M+K]+

473.19494

210.9

[M+H-H2O]+

417.22904

200.1

[M+HCOO]-

479.22998

224.2

[M+CH3COO]-

493.24563

227.7

[M+Na-2H]-

455.20645

209.1

[M]+

434.23123

216.2

[M]-

434.23233

216.2

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

8-farnesyloxy-3-(1h-tetrazol-5-yl)coumarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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