PubChemLite - Kras g12c inhibitor 19 (C25H19ClF2N4O3S)

Structural Information

Molecular Formula

SMILES

C=CC(=O)N1CCN2[C@H](C1)CCOC3=C(C(=C(C=C3C2=O)F)C4=C5C(=C(SC5=C(C=C4)F)N)C#N)Cl

InChI

InChI=1S/C25H19ClF2N4O3S/c1-2-18(33)31-6-7-32-12(11-31)5-8-35-22-14(25(32)34)9-17(28)20(21(22)26)13-3-4-16(27)23-19(13)15(10-29)24(30)36-23/h2-4,9,12H,1,5-8,11,30H2/t12-/m0/s1

InChIKey

OZUPICRWMLEFCS-LBPRGKRZSA-N

Compound name

4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile

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]+	529.09072	205.5
[M+Na]+	551.07266	212.7
[M-H]-	527.07616	206.7
[M+NH4]+	546.11726	208.5
[M+K]+	567.04660	208.2
[M+H-H2O]+	511.08070	197.4
[M+HCOO]-	573.08164	204.6
[M+CH3COO]-	587.09729	206.0
[M+Na-2H]-	549.05811	199.0
[M]+	528.08289	203.6
[M]-	528.08399	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.09072

205.5

[M+Na]+

551.07266

212.7

[M-H]-

527.07616

206.7

[M+NH4]+

546.11726

208.5

[M+K]+

567.04660

208.2

[M+H-H2O]+

511.08070

197.4

[M+HCOO]-

573.08164

204.6

[M+CH3COO]-

587.09729

206.0

[M+Na-2H]-

549.05811

199.0

[M]+

528.08289

203.6

[M]-

528.08399

203.6

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

Kras g12c inhibitor 19

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe