CID 16058115

Ceanothine e

Structural Information

Molecular Formula
C34H40N4O4
SMILES
CC(C)CC1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C4=CC=CC=C4
InChI
InChI=1S/C34H40N4O4/c1-23(2)21-28-32(39)35-20-19-24-15-17-27(18-16-24)42-31(26-13-9-6-10-14-26)30(34(41)36-28)37-33(40)29(38(3)4)22-25-11-7-5-8-12-25/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/b20-19-
InChIKey
KCFAADIKGBVBFW-VXPUYCOJSA-N
Compound name
2-(dimethylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.30493 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.31221 239.2
[M+Na]+ 591.29415 233.0
[M-H]- 567.29765 224.8
[M+NH4]+ 586.33875 238.7
[M+K]+ 607.26809 233.9
[M+H-H2O]+ 551.30219 235.7
[M+HCOO]- 613.30313 234.1
[M+CH3COO]- 627.31878 235.7
[M+Na-2H]- 589.27960 242.1
[M]+ 568.30438 238.2
[M]- 568.30548 238.2
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.