PubChemLite - Aspacytarabine (C13H18N4O8)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)N=C1NC(=O)C[C@@H](C(=O)O)N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O

InChI

InChI=1S/C13H18N4O8/c14-5(12(22)23)3-8(19)15-7-1-2-17(13(24)16-7)11-10(21)9(20)6(4-18)25-11/h1-2,5-6,9-11,18,20-21H,3-4,14H2,(H,22,23)(H,15,16,19,24)/t5-,6+,9+,10-,11+/m0/s1

InChIKey

PVPJTBAEAQVTPN-HRAQMCAYSA-N

Compound name

(2S)-2-amino-4-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic 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]+	359.11974	177.2
[M+Na]+	381.10168	181.4
[M-H]-	357.10518	177.0
[M+NH4]+	376.14628	183.6
[M+K]+	397.07562	180.8
[M+H-H2O]+	341.10972	169.1
[M+HCOO]-	403.11066	190.5
[M+CH3COO]-	417.12631	211.4
[M+Na-2H]-	379.08713	174.2
[M]+	358.11191	175.1
[M]-	358.11301	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.11974

177.2

[M+Na]+

381.10168

181.4

[M-H]-

357.10518

177.0

[M+NH4]+

376.14628

183.6

[M+K]+

397.07562

180.8

[M+H-H2O]+

341.10972

169.1

[M+HCOO]-

403.11066

190.5

[M+CH3COO]-

417.12631

211.4

[M+Na-2H]-

379.08713

174.2

[M]+

358.11191

175.1

[M]-

358.11301

175.1

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

Aspacytarabine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe