PubChemLite - Bofutrelvir (C25H32N4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)NC(=O)C3=CC4=CC=CC=C4N3

InChI

InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1

InChIKey

HPKJGHVHQWJOOT-ZJOUEHCJSA-N

Compound name

N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide

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]+	453.24965	207.7
[M+Na]+	475.23159	211.7
[M+NH4]+	470.27619	210.7
[M+K]+	491.20553	212.0
[M-H]-	451.23509	208.9
[M+Na-2H]-	473.21704	208.7
[M]+	452.24182	207.6
[M]-	452.24292	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.24965

207.7

[M+Na]+

475.23159

211.7

[M+NH4]+

470.27619

210.7

[M+K]+

491.20553

212.0

[M-H]-

451.23509

208.9

[M+Na-2H]-

473.21704

208.7

[M]+

452.24182

207.6

[M]-

452.24292

207.6

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

Bofutrelvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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