PubChemLite - 10-formyltetrahydrofolic acid (C20H23N7O7)

Structural Information

Molecular Formula

SMILES

C1C(NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11?,13-/m0/s1

InChIKey

AUFGTPPARQZWDO-YUZLPWPTSA-N

Compound name

(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]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]+	474.17318	200.5
[M+Na]+	496.15512	204.3
[M+NH4]+	491.19972	198.7
[M+K]+	512.12906	206.1
[M-H]-	472.15862	197.2
[M+Na-2H]-	494.14057	199.3
[M]+	473.16535	198.7
[M]-	473.16645	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.17318

200.5

[M+Na]+

496.15512

204.3

[M+NH4]+

491.19972

198.7

[M+K]+

512.12906

206.1

[M-H]-

472.15862

197.2

[M+Na-2H]-

494.14057

199.3

[M]+

473.16535

198.7

[M]-

473.16645

198.7

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

10-formyltetrahydrofolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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