CID 16654922

Pre-bisucaberin

Structural Information

Molecular Formula
C18H34N4O7
SMILES
C(CCN)CCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)O)O)O
InChI
InChI=1S/C18H34N4O7/c19-11-3-1-5-13-21(28)16(24)8-7-15(23)20-12-4-2-6-14-22(29)17(25)9-10-18(26)27/h28-29H,1-14,19H2,(H,20,23)(H,26,27)
InChIKey
BFOMYWUPLOKASM-UHFFFAOYSA-N
Compound name
4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

4
Patents

418.24274 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.25002 212.3
[M+Na]+ 441.23196 224.8
[M-H]- 417.23546 219.9
[M+NH4]+ 436.27656 216.4
[M+K]+ 457.20590 215.7
[M+H-H2O]+ 401.24000 211.7
[M+HCOO]- 463.24094 206.7
[M+CH3COO]- 477.25659 235.4
[M+Na-2H]- 439.21741 203.7
[M]+ 418.24219 201.9
[M]- 418.24329 201.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe