PubChemLite - Cevidoplenib (C25H27N7O3)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=C1CN2C[C@@H](CO2)O)C3=NC(=NC=C3)NC4=CC5=C(C=C4)N(C=C5C(=O)C6CC6)C

InChI

InChI=1S/C25H27N7O3/c1-15-17(10-31-12-19(33)14-35-31)11-32(29-15)23-7-8-26-25(28-23)27-18-5-6-22-20(9-18)21(13-30(22)2)24(34)16-3-4-16/h5-9,11,13,16,19,33H,3-4,10,12,14H2,1-2H3,(H,26,27,28)/t19-/m0/s1

InChIKey

YCZUBLQESBVOSH-IBGZPJMESA-N

Compound name

cyclopropyl-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]methanone

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]+	474.22481	213.4
[M+Na]+	496.20675	228.2
[M+NH4]+	491.25135	218.4
[M+K]+	512.18069	229.3
[M-H]-	472.21025	226.3
[M+Na-2H]-	494.19220	221.4
[M]+	473.21698	220.2
[M]-	473.21808	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.22481

213.4

[M+Na]+

496.20675

228.2

[M+NH4]+

491.25135

218.4

[M+K]+

512.18069

229.3

[M-H]-

472.21025

226.3

[M+Na-2H]-

494.19220

221.4

[M]+

473.21698

220.2

[M]-

473.21808

220.2

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

Cevidoplenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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