PubChemLite - Neopoucirin (C28H34O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O

InChI

InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3

InChIKey

RMCRQBAILCLJGU-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-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]+	595.20218	238.6
[M+Na]+	617.18412	241.3
[M-H]-	593.18762	233.0
[M+NH4]+	612.22872	239.2
[M+K]+	633.15806	237.5
[M+H-H2O]+	577.19216	230.5
[M+HCOO]-	639.19310	241.2
[M+CH3COO]-	653.20875	256.7
[M+Na-2H]-	615.16957	261.4
[M]+	594.19435	245.6
[M]-	594.19545	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.20218

238.6

[M+Na]+

617.18412

241.3

[M-H]-

593.18762

233.0

[M+NH4]+

612.22872

239.2

[M+K]+

633.15806

237.5

[M+H-H2O]+

577.19216

230.5

[M+HCOO]-

639.19310

241.2

[M+CH3COO]-

653.20875

256.7

[M+Na-2H]-

615.16957

261.4

[M]+

594.19435

245.6

[M]-

594.19545

245.6

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

Neopoucirin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe