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

2
Annotation Hits: 26
References: 58
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]+	219.137956	148.5
[M+Na]+	241.119898	158.5
[M-H]-	217.123404	152.5
[M+NH4]+	236.164503	170.5
[M+K]+	257.093838	154.6
[M+H-H2O]+	201.127940	144.1
[M+HCOO]-	263.128881	169.6
[M+CH3COO]-	277.144531	190.6
[M+Na-2H]-	239.105346	150.1
[M]+	218.13013142	150.6
[M]-	218.13122858	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe