PubChemLite - Physalin f (C28H30O10)

Structural Information

Molecular Formula

SMILES

CC12CC3C4(C56C1C(=O)C(O5)(C7CC8C9(O8)CC=CC(=O)C9(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C

InChI

InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3

InChIKey

VSLWNSSUMFSGFF-UHFFFAOYSA-N

Compound name

15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-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]+	527.19118	232.6
[M+Na]+	549.17312	237.0
[M-H]-	525.17662	234.4
[M+NH4]+	544.21772	238.3
[M+K]+	565.14706	235.5
[M+H-H2O]+	509.18116	226.2
[M+HCOO]-	571.18210	225.2
[M+CH3COO]-	585.19775	230.7
[M+Na-2H]-	547.15857	226.4
[M]+	526.18335	233.8
[M]-	526.18445	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.19118

232.6

[M+Na]+

549.17312

237.0

[M-H]-

525.17662

234.4

[M+NH4]+

544.21772

238.3

[M+K]+

565.14706

235.5

[M+H-H2O]+

509.18116

226.2

[M+HCOO]-

571.18210

225.2

[M+CH3COO]-

585.19775

230.7

[M+Na-2H]-

547.15857

226.4

[M]+

526.18335

233.8

[M]-

526.18445

233.8

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

Physalin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe