CID 131752803

(+/-)-pandamarine

Structural Information

Molecular Formula

C₁₈H₂₅N₃O₂

SMILES

CC1=C/C(=C\CCCN2CCCCC23C=C(C(=O)N3)C)/NC1=O

InChI

InChI=1S/C18H25N3O2/c1-13-11-15(19-16(13)22)7-3-5-9-21-10-6-4-8-18(21)12-14(2)17(23)20-18/h7,11-12H,3-6,8-10H2,1-2H3,(H,19,22)(H,20,23)/b15-7+

InChIKey

YMXRBZVJOJYAFJ-VIZOYTHASA-N

Compound name

3-methyl-6-[(4E)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.19467 Da
Monoisotopic Mass: 1.8
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]+	316.201946	179.4
[M+Na]+	338.183888	185.5
[M-H]-	314.187394	181.2
[M+NH4]+	333.228493	194.4
[M+K]+	354.157828	178.8
[M+H-H2O]+	298.191930	171.2
[M+HCOO]-	360.192871	192.2
[M+CH3COO]-	374.208521	200.5
[M+Na-2H]-	336.169336	175.2
[M]+	315.19412142	173.0
[M]-	315.19521858	173.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.