CID 5316533

Ceanothamine b

Structural Information

Molecular Formula
C28H44N4O4
SMILES
CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C)C(C)C
InChI
InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14-
InChIKey
OMVRKRVDDRUXPW-PFONDFGASA-N
Compound name
N-[(10Z)-7-butan-2-yl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

500.33624 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.34352 248.4
[M+Na]+ 523.32546 243.0
[M-H]- 499.32896 228.0
[M+NH4]+ 518.37006 251.7
[M+K]+ 539.29940 245.1
[M+H-H2O]+ 483.33350 248.8
[M+HCOO]- 545.33444 240.4
[M+CH3COO]- 559.35009 249.4
[M+Na-2H]- 521.31091 246.3
[M]+ 500.33569 249.4
[M]- 500.33679 249.4
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.