PubChemLite - Bi 2536 (C28H39N7O3)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C

InChI

InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1

InChIKey

XQVVPGYIWAGRNI-JOCHJYFZSA-N

Compound name

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

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]+	522.31874	230.5
[M+Na]+	544.30068	240.2
[M+NH4]+	539.34528	233.9
[M+K]+	560.27462	236.1
[M-H]-	520.30418	235.4
[M+Na-2H]-	542.28613	233.5
[M]+	521.31091	232.7
[M]-	521.31201	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.31874

230.5

[M+Na]+

544.30068

240.2

[M+NH4]+

539.34528

233.9

[M+K]+

560.27462

236.1

[M-H]-

520.30418

235.4

[M+Na-2H]-

542.28613

233.5

[M]+

521.31091

232.7

[M]-

521.31201

232.7

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

Bi 2536

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe