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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.20195 179.4
[M+Na]+ 338.18389 185.5
[M-H]- 314.18739 181.2
[M+NH4]+ 333.22849 194.4
[M+K]+ 354.15783 178.8
[M+H-H2O]+ 298.19193 171.2
[M+HCOO]- 360.19287 192.2
[M+CH3COO]- 374.20852 200.5
[M+Na-2H]- 336.16934 175.2
[M]+ 315.19412 173.0
[M]- 315.19522 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.