CID 131750854

Ceanothine d

Structural Information

Molecular Formula
C27H40N4O4
SMILES
CCC(C)C1C(C(=O)NC(C(=O)N/C=C\C2=CC=C(O1)C=C2)CC(C)C)NC(=O)C3CCCN3C
InChI
InChI=1S/C27H40N4O4/c1-6-18(4)24-23(30-26(33)22-8-7-15-31(22)5)27(34)29-21(16-17(2)3)25(32)28-14-13-19-9-11-20(35-24)12-10-19/h9-14,17-18,21-24H,6-8,15-16H2,1-5H3,(H,28,32)(H,29,34)(H,30,33)/b14-13-
InChIKey
HURFCPCPTXOVJN-YPKPFQOOSA-N
Compound name
N-[(10Z)-3-butan-2-yl-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-methylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.30496 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.31224 228.3
[M+Na]+ 507.29418 224.5
[M-H]- 483.29768 209.3
[M+NH4]+ 502.33878 232.5
[M+K]+ 523.26812 224.6
[M+H-H2O]+ 467.30222 228.4
[M+HCOO]- 529.30316 220.0
[M+CH3COO]- 543.31881 225.7
[M+Na-2H]- 505.27963 226.4
[M]+ 484.30441 226.8
[M]- 484.30551 226.8
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.