PubChemLite - 146464-94-0 (C27H31N7O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(C=C1)C(CC#C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C27H31N7O5/c1-4-7-18(14-19-15-30-24-22(31-19)23(28)33-27(29)34-24)16-8-10-17(11-9-16)25(36)32-20(26(37)39-6-3)12-13-21(35)38-5-2/h1,8-11,15,18,20H,5-7,12-14H2,2-3H3,(H,32,36)(H4,28,29,30,33,34)/t18?,20-/m0/s1

InChIKey

XCONKISSMJXYPX-IJHRGXPZSA-N

Compound name

diethyl (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioate

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]+	534.24593	227.5
[M+Na]+	556.22787	230.2
[M-H]-	532.23137	224.4
[M+NH4]+	551.27247	224.9
[M+K]+	572.20181	225.5
[M+H-H2O]+	516.23591	208.7
[M+HCOO]-	578.23685	234.1
[M+CH3COO]-	592.25250	257.5
[M+Na-2H]-	554.21332	223.3
[M]+	533.23810	223.1
[M]-	533.23920	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.24593

227.5

[M+Na]+

556.22787

230.2

[M-H]-

532.23137

224.4

[M+NH4]+

551.27247

224.9

[M+K]+

572.20181

225.5

[M+H-H2O]+

516.23591

208.7

[M+HCOO]-

578.23685

234.1

[M+CH3COO]-

592.25250

257.5

[M+Na-2H]-

554.21332

223.3

[M]+

533.23810

223.1

[M]-

533.23920

223.1

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

146464-94-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe