PubChemLite - Cyrtophyllin (C24H26O12)

Structural Information

Molecular Formula

SMILES

CC(C(C(=O)C(C(O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=CC(=C3O)OC)OC)OC)O)O)O

InChI

InChI=1S/C24H26O12/c1-10(25)17(26)20(29)21(30)24(31)36-12-6-5-11(9-15(12)33-3)22-23(34-4)19(28)16-13(35-22)7-8-14(32-2)18(16)27/h5-10,17,21,24-27,30-31H,1-4H3

InChIKey

KHNAKXFJWNZJHN-UHFFFAOYSA-N

Compound name

5-hydroxy-3,6-dimethoxy-2-[3-methoxy-4-(1,2,4,5-tetrahydroxy-3-oxohexoxy)phenyl]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]+	507.14971	210.1
[M+Na]+	529.13165	213.4
[M-H]-	505.13515	212.2
[M+NH4]+	524.17625	212.1
[M+K]+	545.10559	216.7
[M+H-H2O]+	489.13969	201.2
[M+HCOO]-	551.14063	219.2
[M+CH3COO]-	565.15628	238.9
[M+Na-2H]-	527.11710	206.0
[M]+	506.14188	218.5
[M]-	506.14298	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.14971

210.1

[M+Na]+

529.13165

213.4

[M-H]-

505.13515

212.2

[M+NH4]+

524.17625

212.1

[M+K]+

545.10559

216.7

[M+H-H2O]+

489.13969

201.2

[M+HCOO]-

551.14063

219.2

[M+CH3COO]-

565.15628

238.9

[M+Na-2H]-

527.11710

206.0

[M]+

506.14188

218.5

[M]-

506.14298

218.5

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

Cyrtophyllin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe