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]+ 485.312236 228.3
[M+Na]+ 507.294178 224.5
[M-H]- 483.297684 209.3
[M+NH4]+ 502.338783 232.5
[M+K]+ 523.268118 224.6
[M+H-H2O]+ 467.302220 228.4
[M+HCOO]- 529.303161 220.0
[M+CH3COO]- 543.318811 225.7
[M+Na-2H]- 505.279626 226.4
[M]+ 484.30441142 226.8
[M]- 484.30550858 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.