CID 175985

Bagougeramine b

Structural Information

Molecular Formula
C24H44N12O7
SMILES
CNCC(=O)N[C@H](CN=C(N)N)C(=O)N[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)NCCCNCCCCN)N2C=CC(=NC2=O)N)O)O
InChI
InChI=1S/C24H44N12O7/c1-29-12-15(37)33-13(11-32-23(27)28)20(40)35-16-17(38)18(39)22(36-10-5-14(26)34-24(36)42)43-19(16)21(41)31-9-4-8-30-7-3-2-6-25/h5,10,13,16-19,22,29-30,38-39H,2-4,6-9,11-12,25H2,1H3,(H,31,41)(H,33,37)(H,35,40)(H2,26,34,42)(H4,27,28,32)/t13-,16+,17+,18-,19+,22-/m1/s1
InChIKey
LCASODQCASDDLN-WEYBRJQASA-N
Compound name
(2S,3S,4S,5R,6R)-N-[3-(4-aminobutylamino)propyl]-6-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R)-3-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-4,5-dihydroxyoxane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

612.3456 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.35288 240.4
[M+Na]+ 635.33482 244.3
[M+NH4]+ 630.37942 244.9
[M+K]+ 651.30876 236.7
[M-H]- 611.33832 237.8
[M+Na-2H]- 633.32027 257.9
[M]+ 612.34505 243.1
[M]- 612.34615 243.1
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