PubChemLite - Physalin h (C28H31ClO10)

Structural Information

Molecular Formula

SMILES

CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)Cl)O)OCC2C(=O)O3)C

InChI

InChI=1S/C28H31ClO10/c1-22-10-17-24(3)28-18(22)19(32)27(39-28,36-11-14(22)20(33)37-17)13-9-16(31)25(29)7-4-5-15(30)23(25,2)12(13)6-8-26(28,35)21(34)38-24/h4-5,12-14,16-18,31,35H,6-11H2,1-3H3

InChIKey

YNEPXUIPALKHAU-UHFFFAOYSA-N

Compound name

14-chloro-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone

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]+	563.16788	253.0
[M+Na]+	585.14982	257.8
[M-H]-	561.15332	253.8
[M+NH4]+	580.19442	260.8
[M+K]+	601.12376	254.2
[M+H-H2O]+	545.15786	246.0
[M+HCOO]-	607.15880	245.3
[M+CH3COO]-	621.17445	250.2
[M+Na-2H]-	583.13527	245.3
[M]+	562.16005	252.6
[M]-	562.16115	252.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.16788

253.0

[M+Na]+

585.14982

257.8

[M-H]-

561.15332

253.8

[M+NH4]+

580.19442

260.8

[M+K]+

601.12376

254.2

[M+H-H2O]+

545.15786

246.0

[M+HCOO]-

607.15880

245.3

[M+CH3COO]-

621.17445

250.2

[M+Na-2H]-

583.13527

245.3

[M]+

562.16005

252.6

[M]-

562.16115

252.6

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

Physalin h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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