PubChemLite - Plevitrexed (C26H25FN8O4)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1CN(CC#C)C3=CC(=C(C=C3)C(=O)N[C@@H](CCC4=NNN=N4)C(=O)O)F)C(=O)NC(=N2)C

InChI

InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1

InChIKey

IEJSCSAMMLUINT-NRFANRHFSA-N

Compound name

(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic 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]+	533.20558	221.9
[M+Na]+	555.18752	228.0
[M-H]-	531.19102	217.8
[M+NH4]+	550.23212	218.0
[M+K]+	571.16146	219.7
[M+H-H2O]+	515.19556	202.1
[M+HCOO]-	577.19650	226.3
[M+CH3COO]-	591.21215	251.1
[M+Na-2H]-	553.17297	218.0
[M]+	532.19775	216.0
[M]-	532.19885	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.20558

221.9

[M+Na]+

555.18752

228.0

[M-H]-

531.19102

217.8

[M+NH4]+

550.23212

218.0

[M+K]+

571.16146

219.7

[M+H-H2O]+

515.19556

202.1

[M+HCOO]-

577.19650

226.3

[M+CH3COO]-

591.21215

251.1

[M+Na-2H]-

553.17297

218.0

[M]+

532.19775

216.0

[M]-

532.19885

216.0

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

Plevitrexed

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe