PubChemLite - Monotropeine (C16H22O11)

Structural Information

Molecular Formula

SMILES

C1=CC(C2C1C(=COC2OC3C(C(C(C(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)

InChIKey

HPWWQPXTUDMRBI-UHFFFAOYSA-N

Compound name

7-hydroxy-7-(hydroxymethyl)-1-[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	183.0
[M+Na]+	413.10542	187.4
[M+NH4]+	408.15002	185.7
[M+K]+	429.07936	189.5
[M-H]-	389.10892	181.6
[M+Na-2H]-	411.09087	179.2
[M]+	390.11565	182.4
[M]-	390.11675	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.12348

183.0

[M+Na]+

413.10542

187.4

[M+NH4]+

408.15002

185.7

[M+K]+

429.07936

189.5

[M-H]-

389.10892

181.6

[M+Na-2H]-

411.09087

179.2

[M]+

390.11565

182.4

[M]-

390.11675

182.4

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

Monotropeine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe