PubChemLite - Lespenefril (C27H30O14)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O

InChI

InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1

InChIKey

PUPKKEQDLNREIM-QNSQPKOQSA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-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]+	579.17088	233.5
[M+Na]+	601.15282	237.8
[M-H]-	577.15632	229.2
[M+NH4]+	596.19742	235.1
[M+K]+	617.12676	233.3
[M+H-H2O]+	561.16086	226.0
[M+HCOO]-	623.16180	237.1
[M+CH3COO]-	637.17745	241.2
[M+Na-2H]-	599.13827	256.8
[M]+	578.16305	243.9
[M]-	578.16415	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.17088

233.5

[M+Na]+

601.15282

237.8

[M-H]-

577.15632

229.2

[M+NH4]+

596.19742

235.1

[M+K]+

617.12676

233.3

[M+H-H2O]+

561.16086

226.0

[M+HCOO]-

623.16180

237.1

[M+CH3COO]-

637.17745

241.2

[M+Na-2H]-

599.13827

256.8

[M]+

578.16305

243.9

[M]-

578.16415

243.9

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

Lespenefril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe