PubChemLite - Retinyl formyl aspartamate (C35H46N2O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/COC(=O)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)NC=O)/C)/C

InChI

InChI=1S/C35H46N2O6/c1-25(17-18-29-27(3)14-11-20-35(29,4)5)12-10-13-26(2)19-21-43-32(39)23-30(36-24-38)33(40)37-31(34(41)42-6)22-28-15-8-7-9-16-28/h7-10,12-13,15-19,24,30-31H,11,14,20-23H2,1-6H3,(H,36,38)(H,37,40)/b13-10+,18-17+,25-12+,26-19+/t30-,31-/m0/s1

InChIKey

LSEQFCNTMKUQCA-USEHXCEHSA-N

Compound name

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate

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]+	591.34288	248.1
[M+Na]+	613.32482	244.7
[M-H]-	589.32832	250.9
[M+NH4]+	608.36942	242.2
[M+K]+	629.29876	241.2
[M+H-H2O]+	573.33286	239.1
[M+HCOO]-	635.33380	236.2
[M+CH3COO]-	649.34945	264.5
[M+Na-2H]-	611.31027	237.5
[M]+	590.33505	249.6
[M]-	590.33615	249.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.34288

248.1

[M+Na]+

613.32482

244.7

[M-H]-

589.32832

250.9

[M+NH4]+

608.36942

242.2

[M+K]+

629.29876

241.2

[M+H-H2O]+

573.33286

239.1

[M+HCOO]-

635.33380

236.2

[M+CH3COO]-

649.34945

264.5

[M+Na-2H]-

611.31027

237.5

[M]+

590.33505

249.6

[M]-

590.33615

249.6

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

Retinyl formyl aspartamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe