PubChemLite - Physalin d (C28H32O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3

InChIKey

DUGJJSWZRHBJJK-UHFFFAOYSA-N

Compound name

5,14,15-trihydroxy-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]+	545.20174	259.5
[M+Na]+	567.18368	259.1
[M+NH4]+	562.22828	261.8
[M+K]+	583.15762	252.3
[M-H]-	543.18718	258.6
[M+Na-2H]-	565.16913	252.0
[M]+	544.19391	259.4
[M]-	544.19501	259.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.20174

259.5

[M+Na]+

567.18368

259.1

[M+NH4]+

562.22828

261.8

[M+K]+

583.15762

252.3

[M-H]-

543.18718

258.6

[M+Na-2H]-

565.16913

252.0

[M]+

544.19391

259.4

[M]-

544.19501

259.4

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

Physalin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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