PubChemLite - Sotorasib (C30H30F2N6O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1C2=NC(=O)N(C3=NC(=C(C=C32)F)C4=C(C=CC=C4F)O)C5=C(C=CN=C5C(C)C)C)C(=O)C=C

InChI

InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1

InChIKey

NXQKSXLFSAEQCZ-SFHVURJKSA-N

Compound name

6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-ylpyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-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]+	561.24202	243.4
[M+Na]+	583.22396	257.5
[M+NH4]+	578.26856	244.5
[M+K]+	599.19790	250.7
[M-H]-	559.22746	244.7
[M+Na-2H]-	581.20941	246.6
[M]+	560.23419	245.5
[M]-	560.23529	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.24202

243.4

[M+Na]+

583.22396

257.5

[M+NH4]+

578.26856

244.5

[M+K]+

599.19790

250.7

[M-H]-

559.22746

244.7

[M+Na-2H]-

581.20941

246.6

[M]+

560.23419

245.5

[M]-

560.23529

245.5

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

Sotorasib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe