PubChemLite - Schembl6446856 (C27H24FN5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C4=NOC(=N4)C5CC5)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C27H24FN5O4/c1-15-14-32(26(35)17-5-3-2-4-6-17)11-12-33(15)27(36)23(34)19-13-29-22-18(9-10-20(28)21(19)22)24-30-25(37-31-24)16-7-8-16/h2-6,9-10,13,15-16,29H,7-8,11-12,14H2,1H3/t15-/m1/s1

InChIKey

RFSSZXAYBMMZHP-OAHLLOKOSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione

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]+	502.18852	220.4
[M+Na]+	524.17046	228.3
[M-H]-	500.17396	229.4
[M+NH4]+	519.21506	217.7
[M+K]+	540.14440	220.5
[M+H-H2O]+	484.17850	209.3
[M+HCOO]-	546.17944	229.8
[M+CH3COO]-	560.19509	225.7
[M+Na-2H]-	522.15591	212.7
[M]+	501.18069	221.3
[M]-	501.18179	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.18852

220.4

[M+Na]+

524.17046

228.3

[M-H]-

500.17396

229.4

[M+NH4]+

519.21506

217.7

[M+K]+

540.14440

220.5

[M+H-H2O]+

484.17850

209.3

[M+HCOO]-

546.17944

229.8

[M+CH3COO]-

560.19509

225.7

[M+Na-2H]-

522.15591

212.7

[M]+

501.18069

221.3

[M]-

501.18179

221.3

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

Schembl6446856

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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