PubChemLite - Pcf 39 (C17H26N8O5)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(C(=O)N1)N=CN2CCCCCOC(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C17H26N8O5/c18-16(19)20-6-4-5-11(15(27)28)24-17(29)30-8-3-1-2-7-25-10-23-12-13(25)21-9-22-14(12)26/h9-11H,1-8H2,(H,24,29)(H,27,28)(H4,18,19,20)(H,21,22,26)/t11-/m0/s1

InChIKey

UXOOSQUBNBVHPO-NSHDSACASA-N

Compound name

(2S)-5-(diaminomethylideneamino)-2-[5-(6-oxo-1H-purin-9-yl)pentoxycarbonylamino]pentanoic acid

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]+	423.20988	192.5
[M+Na]+	445.19182	195.5
[M-H]-	421.19532	190.3
[M+NH4]+	440.23642	197.3
[M+K]+	461.16576	193.1
[M+H-H2O]+	405.19986	182.1
[M+HCOO]-	467.20080	210.6
[M+CH3COO]-	481.21645	232.9
[M+Na-2H]-	443.17727	193.9
[M]+	422.20205	193.9
[M]-	422.20315	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.20988

192.5

[M+Na]+

445.19182

195.5

[M-H]-

421.19532

190.3

[M+NH4]+

440.23642

197.3

[M+K]+

461.16576

193.1

[M+H-H2O]+

405.19986

182.1

[M+HCOO]-

467.20080

210.6

[M+CH3COO]-

481.21645

232.9

[M+Na-2H]-

443.17727

193.9

[M]+

422.20205

193.9

[M]-

422.20315

193.9

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

Pcf 39

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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