CID 5320780

Rac pterosin b

Structural Information

Molecular Formula

C₁₄H₁₈O₂

SMILES

CC1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C

InChI

InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3

InChIKey

SJNCSXMTBXDZQA-UHFFFAOYSA-N

Compound name

6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 87
Patents: 218.13068 Da
Monoisotopic Mass: 2.5
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]+	219.13796	148.5
[M+Na]+	241.11990	158.5
[M-H]-	217.12340	152.5
[M+NH4]+	236.16450	170.5
[M+K]+	257.09384	154.6
[M+H-H2O]+	201.12794	144.1
[M+HCOO]-	263.12888	169.6
[M+CH3COO]-	277.14453	190.6
[M+Na-2H]-	239.10535	150.1
[M]+	218.13013	150.6
[M]-	218.13123	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe