PubChemLite - 502421-44-5 (C18H28N6O6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)NC(=O)OC(C)(C)C

InChI

InChI=1S/C18H28N6O6/c1-10(2)11(21-17(27)30-18(3,4)5)15(26)29-7-6-28-9-24-8-20-12-13(24)22-16(19)23-14(12)25/h8,10-11H,6-7,9H2,1-5H3,(H,21,27)(H3,19,22,23,25)/t11-/m0/s1

InChIKey

FGLBYLSLCQBNHV-NSHDSACASA-N

Compound name

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

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]+	425.21431	199.2
[M+Na]+	447.19625	204.3
[M-H]-	423.19975	197.8
[M+NH4]+	442.24085	205.3
[M+K]+	463.17019	203.3
[M+H-H2O]+	407.20429	190.4
[M+HCOO]-	469.20523	213.6
[M+CH3COO]-	483.22088	229.1
[M+Na-2H]-	445.18170	199.8
[M]+	424.20648	205.1
[M]-	424.20758	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.21431

199.2

[M+Na]+

447.19625

204.3

[M-H]-

423.19975

197.8

[M+NH4]+

442.24085

205.3

[M+K]+

463.17019

203.3

[M+H-H2O]+

407.20429

190.4

[M+HCOO]-

469.20523

213.6

[M+CH3COO]-

483.22088

229.1

[M+Na-2H]-

445.18170

199.8

[M]+

424.20648

205.1

[M]-

424.20758

205.1

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

502421-44-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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