PubChemLite - Monotropein (C16H22O11)

Structural Information

Molecular Formula

SMILES

C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O

InChI

InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1

InChIKey

HPWWQPXTUDMRBI-NJPMDSMTSA-N

Compound name

(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid

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]+	391.12348	182.1
[M+Na]+	413.10542	186.2
[M-H]-	389.10892	181.8
[M+NH4]+	408.15002	190.7
[M+K]+	429.07936	186.7
[M+H-H2O]+	373.11346	178.0
[M+HCOO]-	435.11440	187.2
[M+CH3COO]-	449.13005	208.0
[M+Na-2H]-	411.09087	181.5
[M]+	390.11565	181.6
[M]-	390.11675	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.12348

182.1

[M+Na]+

413.10542

186.2

[M-H]-

389.10892

181.8

[M+NH4]+

408.15002

190.7

[M+K]+

429.07936

186.7

[M+H-H2O]+

373.11346

178.0

[M+HCOO]-

435.11440

187.2

[M+CH3COO]-

449.13005

208.0

[M+Na-2H]-

411.09087

181.5

[M]+

390.11565

181.6

[M]-

390.11675

181.6

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

Monotropein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe