PubChemLite - Myrophine (C38H51NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OCC6=CC=CC=C6)CCN3C

InChI

InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37-,38-/m0/s1

InChIKey

GODGZZGKTZQSAL-VXFFQEMOSA-N

Compound name

[(4R,4aR,7S,7aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] tetradecanoate

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]+	586.38912	252.5
[M+Na]+	608.37106	251.1
[M-H]-	584.37456	256.1
[M+NH4]+	603.41566	259.4
[M+K]+	624.34500	244.9
[M+H-H2O]+	568.37910	238.5
[M+HCOO]-	630.38004	256.6
[M+CH3COO]-	644.39569	263.4
[M+Na-2H]-	606.35651	247.0
[M]+	585.38129	257.1
[M]-	585.38239	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.38912

252.5

[M+Na]+

608.37106

251.1

[M-H]-

584.37456

256.1

[M+NH4]+

603.41566

259.4

[M+K]+

624.34500

244.9

[M+H-H2O]+

568.37910

238.5

[M+HCOO]-

630.38004

256.6

[M+CH3COO]-

644.39569

263.4

[M+Na-2H]-

606.35651

247.0

[M]+

585.38129

257.1

[M]-

585.38239

257.1

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

Myrophine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe