CID 4485537

Mycosporine-serinol

Structural Information

Molecular Formula

C₁₁H₁₉NO₆

SMILES

COC1=C(CC(CC1=O)(CO)O)NC(CO)CO

InChI

InChI=1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3

InChIKey

VVTDHOIRNPCGTH-UHFFFAOYSA-N

Compound name

3-(1,3-dihydroxypropan-2-ylamino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 313
Patents: 261.12125 Da
Monoisotopic Mass: -2.4
XlogP (predicted)

Profile

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]+	262.12853	156.1
[M+Na]+	284.11047	161.2
[M-H]-	260.11397	154.1
[M+NH4]+	279.15507	171.8
[M+K]+	300.08441	159.5
[M+H-H2O]+	244.11851	151.5
[M+HCOO]-	306.11945	172.4
[M+CH3COO]-	320.13510	189.6
[M+Na-2H]-	282.09592	158.1
[M]+	261.12070	154.7
[M]-	261.12180	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe