PubChemLite - Myristicyclin a (C25H30O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)C1=C(C=C(C2=C1O[C@H]3C[C@@H]2C4=C(O3)C=C(C=C4)O)O)O

InChI

InChI=1S/C25H30O6/c1-2-3-4-5-6-7-8-9-18(27)24-20(29)14-19(28)23-17-13-22(31-25(23)24)30-21-12-15(26)10-11-16(17)21/h10-12,14,17,22,26,28-29H,2-9,13H2,1H3/t17-,22+/m1/s1

InChIKey

FYPQOVQIHSBFCU-VGSWGCGISA-N

Compound name

1-[(1R,9S)-3,5,13-trihydroxy-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-6-yl]decan-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]+	427.21150	204.2
[M+Na]+	449.19344	208.9
[M-H]-	425.19694	205.1
[M+NH4]+	444.23804	213.1
[M+K]+	465.16738	205.9
[M+H-H2O]+	409.20148	195.8
[M+HCOO]-	471.20242	211.1
[M+CH3COO]-	485.21807	228.6
[M+Na-2H]-	447.17889	206.2
[M]+	426.20367	208.6
[M]-	426.20477	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.21150

204.2

[M+Na]+

449.19344

208.9

[M-H]-

425.19694

205.1

[M+NH4]+

444.23804

213.1

[M+K]+

465.16738

205.9

[M+H-H2O]+

409.20148

195.8

[M+HCOO]-

471.20242

211.1

[M+CH3COO]-

485.21807

228.6

[M+Na-2H]-

447.17889

206.2

[M]+

426.20367

208.6

[M]-

426.20477

208.6

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

Myristicyclin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe