PubChemLite - 10-formyl-5,8,10-trideazafolic acid (C23H22N4O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1[C@H](CC2=CC3=C(C=C2)N=C(NC3=O)N)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17-/m0/s1

InChIKey

DAOQLLQRJAXMGY-YOEHRIQHSA-N

Compound name

(2S)-2-[[4-[(1S)-2-(2-amino-4-oxo-3H-quinazolin-6-yl)-1-carboxyethyl]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]+	483.15105	206.0
[M+Na]+	505.13299	207.5
[M-H]-	481.13649	205.1
[M+NH4]+	500.17759	206.7
[M+K]+	521.10693	205.3
[M+H-H2O]+	465.14103	196.4
[M+HCOO]-	527.14197	216.0
[M+CH3COO]-	541.15762	238.4
[M+Na-2H]-	503.11844	203.3
[M]+	482.14322	204.2
[M]-	482.14432	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.15105

206.0

[M+Na]+

505.13299

207.5

[M-H]-

481.13649

205.1

[M+NH4]+

500.17759

206.7

[M+K]+

521.10693

205.3

[M+H-H2O]+

465.14103

196.4

[M+HCOO]-

527.14197

216.0

[M+CH3COO]-

541.15762

238.4

[M+Na-2H]-

503.11844

203.3

[M]+

482.14322

204.2

[M]-

482.14432

204.2

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

10-formyl-5,8,10-trideazafolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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