PubChemLite - Opnurasib (C29H28ClN7O)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=NN2)C(=C1Cl)C3=C(N(N=C3C4=CC5=C(C=C4)N(N=C5)C)C6CC7(C6)CN(C7)C(=O)C=C)C

InChI

InChI=1S/C29H28ClN7O/c1-5-24(38)36-14-29(15-36)10-20(11-29)37-17(3)25(26-21-13-31-33-22(21)8-16(2)27(26)30)28(34-37)18-6-7-23-19(9-18)12-32-35(23)4/h5-9,12-13,20H,1,10-11,14-15H2,2-4H3,(H,31,33)

InChIKey

AZUYLZMQTIKGSC-UHFFFAOYSA-N

Compound name

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

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]+	526.21168	207.7
[M+Na]+	548.19362	216.0
[M+NH4]+	543.23822	207.2
[M+K]+	564.16756	215.3
[M-H]-	524.19712	207.3
[M+Na-2H]-	546.17907	210.0
[M]+	525.20385	207.2
[M]-	525.20495	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.21168

207.7

[M+Na]+

548.19362

216.0

[M+NH4]+

543.23822

207.2

[M+K]+

564.16756

215.3

[M-H]-

524.19712

207.3

[M+Na-2H]-

546.17907

210.0

[M]+

525.20385

207.2

[M]-

525.20495

207.2

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

Opnurasib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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