PubChemLite - 86632-63-5 (C20H24N4O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC[C@@H](C(=O)N[C@@H](C2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N

InChI

InChI=1S/C20H24N4O8/c21-11(7-6-10-4-2-1-3-5-10)17(28)23-13(19(29)30)16-14(26)15(27)18(32-16)24-9-8-12(25)22-20(24)31/h1-5,8-9,11,13-16,18,26-27H,6-7,21H2,(H,23,28)(H,29,30)(H,22,25,31)/t11-,13-,14-,15+,16?,18+/m0/s1

InChIKey

FWULGZCNSAPFQW-LBHIJZLDSA-N

Compound name

(2S)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic 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]+	449.16670	200.2
[M+Na]+	471.14864	202.2
[M-H]-	447.15214	202.9
[M+NH4]+	466.19324	202.2
[M+K]+	487.12258	200.6
[M+H-H2O]+	431.15668	190.8
[M+HCOO]-	493.15762	211.7
[M+CH3COO]-	507.17327	229.1
[M+Na-2H]-	469.13409	195.4
[M]+	448.15887	196.9
[M]-	448.15997	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.16670

200.2

[M+Na]+

471.14864

202.2

[M-H]-

447.15214

202.9

[M+NH4]+

466.19324

202.2

[M+K]+

487.12258

200.6

[M+H-H2O]+

431.15668

190.8

[M+HCOO]-

493.15762

211.7

[M+CH3COO]-

507.17327

229.1

[M+Na-2H]-

469.13409

195.4

[M]+

448.15887

196.9

[M]-

448.15997

196.9

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

86632-63-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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