PubChemLite - Ascorbigen a (C15H15NO6)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@@H]2[C@](O1)([C@](C(=O)O2)(CC3=CNC4=CC=CC=C43)O)O)O

InChI

InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14+,15-/m0/s1

InChIKey

OMSJCIOTCFHSIT-MXYBEHONSA-N

Compound name

(3S,3aR,6S,6aS)-3,6,6a-trihydroxy-6-(1H-indol-3-ylmethyl)-3,3a-dihydro-2H-furo[3,2-b]furan-5-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]+	306.09722	162.5
[M+Na]+	328.07916	171.3
[M+NH4]+	323.12376	171.2
[M+K]+	344.05310	170.8
[M-H]-	304.08266	164.5
[M+Na-2H]-	326.06461	165.2
[M]+	305.08939	164.3
[M]-	305.09049	164.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

306.09722

162.5

[M+Na]+

328.07916

171.3

[M+NH4]+

323.12376

171.2

[M+K]+

344.05310

170.8

[M-H]-

304.08266

164.5

[M+Na-2H]-

326.06461

165.2

[M]+

305.08939

164.3

[M]-

305.09049

164.3

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

Ascorbigen a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe