PubChemLite - 3'-n-acetyl-4'-o-(14-methylheptadecanoyl)fusarochromanone (C35H56N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCC(=O)OCC(CC(=O)C1=C(C2=C(C=C1)OC(CC2=O)(C)C)N)NC(=O)C

InChI

InChI=1S/C35H56N2O6/c1-25(2)18-16-14-12-10-8-6-7-9-11-13-15-17-19-32(41)42-24-27(37-26(3)38)22-29(39)28-20-21-31-33(34(28)36)30(40)23-35(4,5)43-31/h20-21,25,27H,6-19,22-24,36H2,1-5H3,(H,37,38)

InChIKey

NQLASHIWANSPGZ-UHFFFAOYSA-N

Compound name

[2-acetamido-4-(5-amino-2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-oxobutyl] 16-methylheptadecanoate

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]+	601.42108	257.7
[M+Na]+	623.40302	255.1
[M-H]-	599.40652	258.2
[M+NH4]+	618.44762	260.8
[M+K]+	639.37696	253.1
[M+H-H2O]+	583.41106	248.8
[M+HCOO]-	645.41200	267.4
[M+CH3COO]-	659.42765	273.0
[M+Na-2H]-	621.38847	248.1
[M]+	600.41325	265.1
[M]-	600.41435	265.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.42108

257.7

[M+Na]+

623.40302

255.1

[M-H]-

599.40652

258.2

[M+NH4]+

618.44762

260.8

[M+K]+

639.37696

253.1

[M+H-H2O]+

583.41106

248.8

[M+HCOO]-

645.41200

267.4

[M+CH3COO]-

659.42765

273.0

[M+Na-2H]-

621.38847

248.1

[M]+

600.41325

265.1

[M]-

600.41435

265.1

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

3'-n-acetyl-4'-o-(14-methylheptadecanoyl)fusarochromanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe