CID 37462

Prodolic acid

Structural Information

Molecular Formula

C₁₆H₁₉NO₃

SMILES

CCCC1(C2=C(CCO1)C3=CC=CC=C3N2)CC(=O)O

InChI

InChI=1S/C16H19NO3/c1-2-8-16(10-14(18)19)15-12(7-9-20-16)11-5-3-4-6-13(11)17-15/h3-6,17H,2,7-10H2,1H3,(H,18,19)

InChIKey

IZGMROSLQHXRDZ-UHFFFAOYSA-N

Compound name

2-(1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 3533
Patents: 273.1365 Da
Monoisotopic Mass: 2.4
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]+	274.14378	162.8
[M+Na]+	296.12572	170.9
[M-H]-	272.12922	164.9
[M+NH4]+	291.17032	181.0
[M+K]+	312.09966	166.8
[M+H-H2O]+	256.13376	156.6
[M+HCOO]-	318.13470	178.5
[M+CH3COO]-	332.15035	173.9
[M+Na-2H]-	294.11117	168.2
[M]+	273.13595	163.6
[M]-	273.13705	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe