CID 128686

Bagougeramine a

Structural Information

Molecular Formula
C17H28N10O7
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)N)N2C=CC(=NC2=O)N)O)O
InChI
InChI=1S/C17H28N10O7/c1-22-5-8(28)24-6(4-23-16(20)21)14(32)26-9-10(29)11(30)15(34-12(9)13(19)31)27-3-2-7(18)25-17(27)33/h2-3,6,9-12,15,22,29-30H,4-5H2,1H3,(H2,19,31)(H,24,28)(H,26,32)(H2,18,25,33)(H4,20,21,23)/t6-,9+,10+,11-,12+,15-/m1/s1
InChIKey
UUOLIDLGSNSWHZ-QJHHURCWSA-N
Compound name
(2S,3S,4S,5R,6R)-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

484.21423 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.22151 219.5
[M+Na]+ 507.20345 218.2
[M-H]- 483.20695 213.2
[M+NH4]+ 502.24805 219.6
[M+K]+ 523.17739 219.6
[M+H-H2O]+ 467.21149 203.2
[M+HCOO]- 529.21243 221.3
[M+CH3COO]- 543.22808 262.8
[M+Na-2H]- 505.18890 250.2
[M]+ 484.21368 243.2
[M]- 484.21478 243.2
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