PubChemLite - Divarasib (C29H32ClF4N7O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1C2=NC(=NC3=C(C(=C(C=C32)Cl)C4=C(C(=CC(=N4)N)C)C(F)(F)F)F)OC[C@@H]5CCCN5C)C(=O)C=C

InChI

InChI=1S/C29H32ClF4N7O2/c1-5-21(42)40-9-10-41(16(3)13-40)27-18-12-19(30)22(26-23(29(32,33)34)15(2)11-20(35)36-26)24(31)25(18)37-28(38-27)43-14-17-7-6-8-39(17)4/h5,11-12,16-17H,1,6-10,13-14H2,2-4H3,(H2,35,36)/t16-,17-/m0/s1

InChIKey

ZRBPIAWWRPFDPY-IRXDYDNUSA-N

Compound name

1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-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]+	622.23152	241.3
[M+Na]+	644.21346	248.8
[M+NH4]+	639.25806	241.1
[M+K]+	660.18740	245.4
[M-H]-	620.21696	239.1
[M+Na-2H]-	642.19891	240.8
[M]+	621.22369	241.3
[M]-	621.22479	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.23152

241.3

[M+Na]+

644.21346

248.8

[M+NH4]+

639.25806

241.1

[M+K]+

660.18740

245.4

[M-H]-

620.21696

239.1

[M+Na-2H]-

642.19891

240.8

[M]+

621.22369

241.3

[M]-

621.22479

241.3

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

Divarasib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe