PubChemLite - Brn 0600544 (C17H25N5O12)

Structural Information

Molecular Formula

SMILES

C1=C(C(=O)NC(=O)N1C2C(C(C(O2)C(C(=O)O)NC(=O)C(CC(COC(=O)N)O)N)O)O)CO

InChI

InChI=1S/C17H25N5O12/c18-7(1-6(24)4-33-16(19)31)13(28)20-8(15(29)30)11-9(25)10(26)14(34-11)22-2-5(3-23)12(27)21-17(22)32/h2,6-11,14,23-26H,1,3-4,18H2,(H2,19,31)(H,20,28)(H,29,30)(H,21,27,32)

InChIKey

PTLPNIZVMLFTPS-UHFFFAOYSA-N

Compound name

2-[(2-amino-5-carbamoyloxy-4-hydroxypentanoyl)amino]-2-[3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-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]+	492.15724	211.0
[M+Na]+	514.13918	210.3
[M-H]-	490.14268	206.9
[M+NH4]+	509.18378	211.1
[M+K]+	530.11312	210.4
[M+H-H2O]+	474.14722	195.0
[M+HCOO]-	536.14816	213.1
[M+CH3COO]-	550.16381	239.8
[M+Na-2H]-	512.12463	229.6
[M]+	491.14941	225.0
[M]-	491.15051	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.15724

211.0

[M+Na]+

514.13918

210.3

[M-H]-

490.14268

206.9

[M+NH4]+

509.18378

211.1

[M+K]+

530.11312

210.4

[M+H-H2O]+

474.14722

195.0

[M+HCOO]-

536.14816

213.1

[M+CH3COO]-

550.16381

239.8

[M+Na-2H]-

512.12463

229.6

[M]+

491.14941

225.0

[M]-

491.15051

225.0

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

Brn 0600544

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe