PubChemLite - Isophysalin g (C28H30O10)

Structural Information

Molecular Formula

SMILES

CC12CC3C4(C56C1C(=O)C(O5)(C7C=CC8=CC(CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)OCC2C(=O)O3)C

InChI

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

InChIKey

JMNMXSXLYDOMTI-UHFFFAOYSA-N

Compound name

5,12-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]nonacosa-13,15-diene-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]+	527.19118	245.8
[M+Na]+	549.17312	249.9
[M-H]-	525.17662	246.8
[M+NH4]+	544.21772	253.2
[M+K]+	565.14706	247.1
[M+H-H2O]+	509.18116	239.1
[M+HCOO]-	571.18210	240.2
[M+CH3COO]-	585.19775	243.4
[M+Na-2H]-	547.15857	238.5
[M]+	526.18335	245.0
[M]-	526.18445	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.19118

245.8

[M+Na]+

549.17312

249.9

[M-H]-

525.17662

246.8

[M+NH4]+

544.21772

253.2

[M+K]+

565.14706

247.1

[M+H-H2O]+

509.18116

239.1

[M+HCOO]-

571.18210

240.2

[M+CH3COO]-

585.19775

243.4

[M+Na-2H]-

547.15857

238.5

[M]+

526.18335

245.0

[M]-

526.18445

245.0

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

Isophysalin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe