CID 102393970

20-nor-3alpha-acetoxy-abieta-5,7,9,11,13-pentaene

Structural Information

Molecular Formula

C₂₁H₂₆O₂

SMILES

CC(C)C1=CC2=C(C=C1)C3=C(C=C2)C([C@@H](CC3)OC(=O)C)(C)C

InChI

InChI=1S/C21H26O2/c1-13(2)15-6-8-17-16(12-15)7-10-19-18(17)9-11-20(21(19,4)5)23-14(3)22/h6-8,10,12-13,20H,9,11H2,1-5H3/t20-/m1/s1

InChIKey

JWXNHJCJMZWIQI-HXUWFJFHSA-N

Compound name

[(2R)-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 310.19327 Da
Monoisotopic Mass: 5.8
XlogP (predicted)

Profile

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]+	311.200546	175.3
[M+Na]+	333.182488	182.4
[M-H]-	309.185994	180.2
[M+NH4]+	328.227093	194.5
[M+K]+	349.156428	178.5
[M+H-H2O]+	293.190530	168.3
[M+HCOO]-	355.191471	190.8
[M+CH3COO]-	369.207121	211.7
[M+Na-2H]-	331.167936	177.2
[M]+	310.19272142	176.5
[M]-	310.19381858	176.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.