PubChemLite - Physalin e acetate (C30H34O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CC2(CC=CC(=O)C2(C3C1C45C(=O)C6C7(CC(C8(C6(O4)C(CC3)(C(=O)O8)O)C)OC(=O)C7CO5)C)C)O

InChI

InChI=1S/C30H34O12/c1-13(31)39-16-10-27(36)8-5-6-17(32)25(27,3)14-7-9-28(37)23(35)41-26(4)18-11-24(2)15(22(34)40-18)12-38-29(19(14)16)21(33)20(24)30(26,28)42-29/h5-6,14-16,18-20,36-37H,7-12H2,1-4H3

InChIKey

RDXUOLZCAJWFGV-UHFFFAOYSA-N

Compound name

(5,14-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-en-16-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]+	587.21228	262.2
[M+Na]+	609.19422	259.6
[M-H]-	585.19772	259.8
[M+NH4]+	604.23882	261.0
[M+K]+	625.16816	256.7
[M+H-H2O]+	569.20226	248.4
[M+HCOO]-	631.20320	262.3
[M+CH3COO]-	645.21885	264.3
[M+Na-2H]-	607.17967	267.0
[M]+	586.20445	261.1
[M]-	586.20555	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.21228

262.2

[M+Na]+

609.19422

259.6

[M-H]-

585.19772

259.8

[M+NH4]+

604.23882

261.0

[M+K]+

625.16816

256.7

[M+H-H2O]+

569.20226

248.4

[M+HCOO]-

631.20320

262.3

[M+CH3COO]-

645.21885

264.3

[M+Na-2H]-

607.17967

267.0

[M]+

586.20445

261.1

[M]-

586.20555

261.1

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

Physalin e acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe