PubChemLite - N-nitrosofolic acid (C19H18N8O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)N([C@@H](CCC(=O)O)C(=O)O)N=O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N

InChI

InChI=1S/C19H18N8O7/c20-19-24-15-14(16(30)25-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)17(31)27(26-34)12(18(32)33)5-6-13(28)29/h1-4,8,12,21H,5-7H2,(H,28,29)(H,32,33)(H3,20,22,24,25,30)/t12-/m0/s1

InChIKey

QPQDSWYBXPBZPJ-LBPRGKRZSA-N

Compound name

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic 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]+	471.13713	199.1
[M+Na]+	493.11907	202.5
[M-H]-	469.12257	200.8
[M+NH4]+	488.16367	199.4
[M+K]+	509.09301	201.2
[M+H-H2O]+	453.12711	187.9
[M+HCOO]-	515.12805	215.4
[M+CH3COO]-	529.14370	245.7
[M+Na-2H]-	491.10452	203.1
[M]+	470.12930	200.1
[M]-	470.13040	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.13713

199.1

[M+Na]+

493.11907

202.5

[M-H]-

469.12257

200.8

[M+NH4]+

488.16367

199.4

[M+K]+

509.09301

201.2

[M+H-H2O]+

453.12711

187.9

[M+HCOO]-

515.12805

215.4

[M+CH3COO]-

529.14370

245.7

[M+Na-2H]-

491.10452

203.1

[M]+

470.12930

200.1

[M]-

470.13040

200.1

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

N-nitrosofolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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