CID 186209

Pterosin c

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O

InChI

InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3/t9-,13-/m0/s1

InChIKey

QQPCNRKHGFIVLH-ZANVPECISA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 114
Patents: 234.1256 Da
Monoisotopic Mass: 1.4
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]+	235.13288	151.6
[M+Na]+	257.11482	162.0
[M-H]-	233.11832	154.6
[M+NH4]+	252.15942	172.4
[M+K]+	273.08876	157.8
[M+H-H2O]+	217.12286	147.6
[M+HCOO]-	279.12380	171.4
[M+CH3COO]-	293.13945	191.6
[M+Na-2H]-	255.10027	152.2
[M]+	234.12505	153.7
[M]-	234.12615	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe