PubChemLite - Bagougeramine a (C17H28N10O7)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	485.22151	213.8
[M+Na]+	507.20345	217.3
[M+NH4]+	502.24805	217.4
[M+K]+	523.17739	212.0
[M-H]-	483.20695	210.1
[M+Na-2H]-	505.18890	231.3
[M]+	484.21368	215.4
[M]-	484.21478	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.22151

213.8

[M+Na]+

507.20345

217.3

[M+NH4]+

502.24805

217.4

[M+K]+

523.17739

212.0

[M-H]-

483.20695

210.1

[M+Na-2H]-

505.18890

231.3

[M]+

484.21368

215.4

[M]-

484.21478

215.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bagougeramine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe