PubChemLite - Tan 1057b (C13H25N9O3)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1CN=C(NC1=O)NC(=O)N)C(=O)C[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C13H25N9O3/c1-22(8-6-19-13(20-10(8)24)21-12(17)25)9(23)5-7(14)3-2-4-18-11(15)16/h7-8H,2-6,14H2,1H3,(H4,15,16,18)(H4,17,19,20,21,24,25)/t7-,8+/m0/s1

InChIKey

ZMWBCGMRXBPXEU-JGVFFNPUSA-N

Compound name

(3S)-3-amino-N-[(5R)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide

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]+	356.21532	180.8
[M+Na]+	378.19726	181.0
[M-H]-	354.20076	181.1
[M+NH4]+	373.24186	188.2
[M+K]+	394.17120	181.6
[M+H-H2O]+	338.20530	170.6
[M+HCOO]-	400.20624	201.4
[M+CH3COO]-	414.22189	235.2
[M+Na-2H]-	376.18271	178.1
[M]+	355.20749	172.2
[M]-	355.20859	172.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.21532

180.8

[M+Na]+

378.19726

181.0

[M-H]-

354.20076

181.1

[M+NH4]+

373.24186

188.2

[M+K]+

394.17120

181.6

[M+H-H2O]+

338.20530

170.6

[M+HCOO]-

400.20624

201.4

[M+CH3COO]-

414.22189

235.2

[M+Na-2H]-

376.18271

178.1

[M]+

355.20749

172.2

[M]-

355.20859

172.2

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

Tan 1057b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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