PubChemLite - Mx-68 (C22H24N8O5S)

Structural Information

Molecular Formula

SMILES

C1CSC2=C(N1CC3=CN=C4C(=N3)C(=NC(=N4)N)N)C=CC(=C2)C(=O)N[C@@H](CCCC(=O)O)C(=O)O

InChI

InChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t13-/m0/s1

InChIKey

WEEYASWRWODDTJ-ZDUSSCGKSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic 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]+	513.16634	209.0
[M+Na]+	535.14828	211.8
[M-H]-	511.15178	206.9
[M+NH4]+	530.19288	207.6
[M+K]+	551.12222	206.5
[M+H-H2O]+	495.15632	199.5
[M+HCOO]-	557.15726	212.3
[M+CH3COO]-	571.17291	248.1
[M+Na-2H]-	533.13373	211.1
[M]+	512.15851	207.9
[M]-	512.15961	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.16634

209.0

[M+Na]+

535.14828

211.8

[M-H]-

511.15178

206.9

[M+NH4]+

530.19288

207.6

[M+K]+

551.12222

206.5

[M+H-H2O]+

495.15632

199.5

[M+HCOO]-

557.15726

212.3

[M+CH3COO]-

571.17291

248.1

[M+Na-2H]-

533.13373

211.1

[M]+

512.15851

207.9

[M]-

512.15961

207.9

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

Mx-68

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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