Physalin k (C28H30O12)

Structural Information

Molecular Formula

SMILES

CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C89C=CC(C(=O)C8(C7CCC6(C(=O)O4)O)C)OO9)O)OCC2C(=O)O3)C

InChI

InChI=1S/C28H30O12/c1-22-9-16-24(3)28-17(22)19(31)27(39-28,35-10-13(22)20(32)36-16)12-8-15(29)26-7-5-14(38-40-26)18(30)23(26,2)11(12)4-6-25(28,34)21(33)37-24/h5,7,11-17,29,34H,4,6,8-10H2,1-3H3

InChIKey

IRYOOASWRCIZCK-UHFFFAOYSA-N

Compound name

2,19-dihydroxy-13,16,23-trimethyl-6,10,17,26,27,30-hexaoxanonacyclo[23.2.2.15,14.15,15.01,23.04,22.08,13.011,16.015,19]hentriacont-28-ene-9,18,24,31-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]+	559.18098	261.7
[M+Na]+	581.16292	258.4
[M-H]-	557.16642	258.7
[M+NH4]+	576.20752	260.5
[M+K]+	597.13686	258.0
[M+H-H2O]+	541.17096	261.7
[M+HCOO]-	603.17190	261.7
[M+CH3COO]-	617.18755	263.7
[M+Na-2H]-	579.14837	265.9
[M]+	558.17315	260.6
[M]-	558.17425	260.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.18098

261.7

[M+Na]+

581.16292

258.4

[M-H]-

557.16642

258.7

[M+NH4]+

576.20752

260.5

[M+K]+

597.13686

258.0

[M+H-H2O]+

541.17096

261.7

[M+HCOO]-

603.17190

261.7

[M+CH3COO]-

617.18755

263.7

[M+Na-2H]-

579.14837

265.9

[M]+

558.17315

260.6

[M]-

558.17425

260.6

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

Physalin k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe