PubChemLite - Physalin i (C29H34O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H34O11/c1-23-11-18-25(3)29-19(23)20(32)28(40-29,37-12-15(23)21(33)38-18)14-10-17(31)27(36-4)8-5-6-16(30)24(27,2)13(14)7-9-26(29,35)22(34)39-25/h5-6,13-15,17-19,31,35H,7-12H2,1-4H3

InChIKey

PKBKMEUABLQCJI-UHFFFAOYSA-N

Compound name

5,15-dihydroxy-14-methoxy-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]+	559.21738	252.1
[M+Na]+	581.19932	256.0
[M-H]-	557.20282	252.6
[M+NH4]+	576.24392	259.3
[M+K]+	597.17326	253.1
[M+H-H2O]+	541.20736	245.0
[M+HCOO]-	603.20830	245.5
[M+CH3COO]-	617.22395	249.1
[M+Na-2H]-	579.18477	265.9
[M]+	558.20955	251.5
[M]-	558.21065	251.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.21738

252.1

[M+Na]+

581.19932

256.0

[M-H]-

557.20282

252.6

[M+NH4]+

576.24392

259.3

[M+K]+

597.17326

253.1

[M+H-H2O]+

541.20736

245.0

[M+HCOO]-

603.20830

245.5

[M+CH3COO]-

617.22395

249.1

[M+Na-2H]-

579.18477

265.9

[M]+

558.20955

251.5

[M]-

558.21065

251.5

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

Physalin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe