Olaparib (C24H23FN4O3)

Structural Information

Molecular Formula

SMILES

C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F

InChI

InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)

InChIKey

FDLYAMZZIXQODN-UHFFFAOYSA-N

Compound name

4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-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]+	435.182676	212.7
[M+Na]+	457.164618	219.9
[M-H]-	433.168124	217.3
[M+NH4]+	452.209223	211.6
[M+K]+	473.138558	210.7
[M+H-H2O]+	417.172660	199.4
[M+HCOO]-	479.173601	222.0
[M+CH3COO]-	493.189251	217.5
[M+Na-2H]-	455.150066	210.5
[M]+	434.17485142	209.4
[M]-	434.17594858	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.182676

212.7

[M+Na]+

457.164618

219.9

[M-H]-

433.168124

217.3

[M+NH4]+

452.209223

211.6

[M+K]+

473.138558

210.7

[M+H-H2O]+

417.172660

199.4

[M+HCOO]-

479.173601

222.0

[M+CH3COO]-

493.189251

217.5

[M+Na-2H]-

455.150066

210.5

[M]+

434.17485142

209.4

[M]-

434.17594858

209.4

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

Olaparib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe