PubChemLite - Talotrexin (C27H27N9O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NCCC[C@@H](C(=O)O)NC(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=NC(=N4)N)N)C(=O)O

InChI

InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1

InChIKey

NYQPLPNEESYGNO-IBGZPJMESA-N

Compound name

2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic 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]+	574.21572	224.6
[M+Na]+	596.19766	224.9
[M-H]-	572.20116	227.2
[M+NH4]+	591.24226	219.5
[M+K]+	612.17160	222.1
[M+H-H2O]+	556.20570	212.3
[M+HCOO]-	618.20664	237.9
[M+CH3COO]-	632.22229	267.1
[M+Na-2H]-	594.18311	246.1
[M]+	573.20789	257.8
[M]-	573.20899	257.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.21572

224.6

[M+Na]+

596.19766

224.9

[M-H]-

572.20116

227.2

[M+NH4]+

591.24226

219.5

[M+K]+

612.17160

222.1

[M+H-H2O]+

556.20570

212.3

[M+HCOO]-

618.20664

237.9

[M+CH3COO]-

632.22229

267.1

[M+Na-2H]-

594.18311

246.1

[M]+

573.20789

257.8

[M]-

573.20899

257.8

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

Talotrexin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe