Physagulin c (C30H38O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)C23C(O2)C(C4(C3(CCC5C4CC6C7(C5(C(=O)C=CC7O)C)O6)C)O)OC(=O)C)C

InChI

InChI=1S/C30H38O9/c1-13-11-19(37-25(34)14(13)2)15(3)29-24(39-29)23(36-16(4)31)28(35)18-12-22-30(38-22)21(33)8-7-20(32)27(30,6)17(18)9-10-26(28,29)5/h7-8,15,17-19,21-24,33,35H,9-12H2,1-6H3

InChIKey

VVQRJFUYBNCTQX-UHFFFAOYSA-N

Compound name

[16-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6,12-dihydroxy-2,17-dimethyl-3-oxo-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadec-4-en-13-yl] acetate

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]+	543.25888	212.0
[M+Na]+	565.24082	217.9
[M-H]-	541.24432	219.1
[M+NH4]+	560.28542	216.5
[M+K]+	581.21476	223.4
[M+H-H2O]+	525.24886	210.7
[M+HCOO]-	587.24980	204.5
[M+CH3COO]-	601.26545	216.3
[M+Na-2H]-	563.22627	212.0
[M]+	542.25105	222.2
[M]-	542.25215	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.25888

212.0

[M+Na]+

565.24082

217.9

[M-H]-

541.24432

219.1

[M+NH4]+

560.28542

216.5

[M+K]+

581.21476

223.4

[M+H-H2O]+

525.24886

210.7

[M+HCOO]-

587.24980

204.5

[M+CH3COO]-

601.26545

216.3

[M+Na-2H]-

563.22627

212.0

[M]+

542.25105

222.2

[M]-

542.25215

222.2

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

Physagulin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe