PubChemLite - (+)-myristinin a (C33H40O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)C1=C(C=C(C(=C1O)[C@@H]2C[C@H](OC3=C2C=CC(=C3)O)C4=CC=C(C=C4)O)O)O

InChI

InChI=1S/C33H40O7/c1-2-3-4-5-6-7-8-9-10-11-26(36)32-28(38)20-27(37)31(33(32)39)25-19-29(21-12-14-22(34)15-13-21)40-30-18-23(35)16-17-24(25)30/h12-18,20,25,29,34-35,37-39H,2-11,19H2,1H3/t25-,29+/m1/s1

InChIKey

JGXZVDAPLSTBGZ-IRPSRAIASA-N

Compound name

1-[2,4,6-trihydroxy-3-[(2S,4R)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one

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]+	549.28468	238.8
[M+Na]+	571.26662	240.7
[M-H]-	547.27012	242.2
[M+NH4]+	566.31122	239.5
[M+K]+	587.24056	235.8
[M+H-H2O]+	531.27466	227.9
[M+HCOO]-	593.27560	245.9
[M+CH3COO]-	607.29125	247.5
[M+Na-2H]-	569.25207	232.7
[M]+	548.27685	240.8
[M]-	548.27795	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.28468

238.8

[M+Na]+

571.26662

240.7

[M-H]-

547.27012

242.2

[M+NH4]+

566.31122

239.5

[M+K]+

587.24056

235.8

[M+H-H2O]+

531.27466

227.9

[M+HCOO]-

593.27560

245.9

[M+CH3COO]-

607.29125

247.5

[M+Na-2H]-

569.25207

232.7

[M]+

548.27685

240.8

[M]-

548.27795

240.8

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

(+)-myristinin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe