PubChemLite - Adenylosuccinic acid (C14H18N5O11P)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N[C@@H](CC(=O)O)C(=O)O

InChI

InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1

InChIKey

OFBHPPMPBOJXRT-VWJPMABRSA-N

Compound name

(2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic 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]+	464.08132	197.2
[M+Na]+	486.06326	199.6
[M-H]-	462.06676	190.5
[M+NH4]+	481.10786	196.6
[M+K]+	502.03720	196.0
[M+H-H2O]+	446.07130	182.5
[M+HCOO]-	508.07224	199.1
[M+CH3COO]-	522.08789	224.2
[M+Na-2H]-	484.04871	196.7
[M]+	463.07349	199.9
[M]-	463.07459	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.08132

197.2

[M+Na]+

486.06326

199.6

[M-H]-

462.06676

190.5

[M+NH4]+

481.10786

196.6

[M+K]+

502.03720

196.0

[M+H-H2O]+

446.07130

182.5

[M+HCOO]-

508.07224

199.1

[M+CH3COO]-

522.08789

224.2

[M+Na-2H]-

484.04871

196.7

[M]+

463.07349

199.9

[M]-

463.07459

199.9

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

Adenylosuccinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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