PubChemLite - Pve (C17H19N4O6)

Structural Information

Molecular Formula

SMILES

C1CNC2=C(C=C3C=C(C(=CC3=[N+]2[C@@H]1C(=O)N)O)O)NC(=O)CCC(=O)O

InChI

InChI=1S/C17H18N4O6/c18-16(27)10-3-4-19-17-9(20-14(24)1-2-15(25)26)5-8-6-12(22)13(23)7-11(8)21(10)17/h5-7,10H,1-4H2,(H6,18,19,20,22,23,24,25,26,27)/p+1/t10-/m0/s1

InChIKey

FPHUVMPPQKBJNR-JTQLQIEISA-O

Compound name

4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-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]+	376.13774	181.4
[M+Na]+	398.11968	185.4
[M-H]-	374.12318	178.5
[M+NH4]+	393.16428	188.5
[M+K]+	414.09362	175.9
[M+H-H2O]+	358.12772	176.3
[M+HCOO]-	420.12866	190.8
[M+CH3COO]-	434.14431	209.6
[M+Na-2H]-	396.10513	185.2
[M]+	375.12991	175.7
[M]-	375.13101	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.13774

181.4

[M+Na]+

398.11968

185.4

[M-H]-

374.12318

178.5

[M+NH4]+

393.16428

188.5

[M+K]+

414.09362

175.9

[M+H-H2O]+

358.12772

176.3

[M+HCOO]-

420.12866

190.8

[M+CH3COO]-

434.14431

209.6

[M+Na-2H]-

396.10513

185.2

[M]+

375.12991

175.7

[M]-

375.13101

175.7

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

Pve

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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