CID 10088786

Nostocyclyne a

Structural Information

Molecular Formula

C₂₃H₃₄O₂

SMILES

CCCC1CCCCCCCCCCCC#CC2=CC(=C1C(=C2)O)O

InChI

InChI=1S/C23H34O2/c1-2-14-20-16-13-11-9-7-5-3-4-6-8-10-12-15-19-17-21(24)23(20)22(25)18-19/h17-18,20,24-25H,2-11,13-14,16H2,1H3

InChIKey

HHFZKMAGUORSAM-UHFFFAOYSA-N

Compound name

15-propylbicyclo[14.2.2]icosa-1(19),16(20),17-trien-2-yne-17,20-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 342.2559 Da
Monoisotopic Mass: 8.7
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]+	343.26318	208.3
[M+Na]+	365.24512	202.7
[M-H]-	341.24862	186.8
[M+NH4]+	360.28972	221.6
[M+K]+	381.21906	200.8
[M+H-H2O]+	325.25316	208.9
[M+HCOO]-	387.25410	201.2
[M+CH3COO]-	401.26975	206.3
[M+Na-2H]-	363.23057	212.0
[M]+	342.25535	203.6
[M]-	342.25645	203.6

Literature stripe

literature stripe

Patent stripe

patents stripe