CID 25202670

Neoabietadiene-diol

Structural Information

Molecular Formula

C₂₀H₃₂O₂

SMILES

CC(=C1CC[C@H]2C(=C1)CCC3[C@@]2(CCC[C@@]3(C)C(O)O)C)C

InChI

InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-18,21-22H,5-11H2,1-4H3/t16-,17?,19+,20+/m0/s1

InChIKey

MZCCLBQMNVIBAW-RMGPQRKISA-N

Compound name

[(1R,4aR,4bS)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methanediol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 304.24023 Da
Monoisotopic Mass: 4.7
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]+	305.247506	177.5
[M+Na]+	327.229448	180.5
[M-H]-	303.232954	178.1
[M+NH4]+	322.274053	197.0
[M+K]+	343.203388	175.9
[M+H-H2O]+	287.237490	172.1
[M+HCOO]-	349.238431	184.4
[M+CH3COO]-	363.254081	204.0
[M+Na-2H]-	325.214896	176.8
[M]+	304.23968142	169.0
[M]-	304.24077858	169.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.