PubChemLite - Macrophyllside d (C25H36O14)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=CC(=C(C=C2O1)OC)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C

InChI

InChI=1S/C25H36O14/c1-25(2)5-4-10-6-11(13(34-3)7-12(10)39-25)22(33)38-24-21(32)19(30)17(28)15(37-24)9-35-23-20(31)18(29)16(27)14(8-26)36-23/h6-7,14-21,23-24,26-32H,4-5,8-9H2,1-3H3

InChIKey

WHUNBKSRTXAOPI-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate

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]+	561.21778	226.8
[M+Na]+	583.19972	228.1
[M-H]-	559.20322	221.0
[M+NH4]+	578.24432	226.8
[M+K]+	599.17366	224.2
[M+H-H2O]+	543.20776	219.1
[M+HCOO]-	605.20870	229.0
[M+CH3COO]-	619.22435	247.9
[M+Na-2H]-	581.18517	250.4
[M]+	560.20995	230.4
[M]-	560.21105	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.21778

226.8

[M+Na]+

583.19972

228.1

[M-H]-

559.20322

221.0

[M+NH4]+

578.24432

226.8

[M+K]+

599.17366

224.2

[M+H-H2O]+

543.20776

219.1

[M+HCOO]-

605.20870

229.0

[M+CH3COO]-

619.22435

247.9

[M+Na-2H]-

581.18517

250.4

[M]+

560.20995

230.4

[M]-

560.21105

230.4

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

Macrophyllside d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe