Delamanid (C25H25F3N4O6)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)OC5=CC=C(C=C5)OC(F)(F)F

InChI

InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1

InChIKey

XDAOLTSRNUSPPH-XMMPIXPASA-N

Compound name

(2R)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

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]+	535.179876	219.0
[M+Na]+	557.161818	222.3
[M-H]-	533.165324	225.6
[M+NH4]+	552.206423	223.2
[M+K]+	573.135758	215.2
[M+H-H2O]+	517.169860	209.8
[M+HCOO]-	579.170801	229.2
[M+CH3COO]-	593.186451	236.6
[M+Na-2H]-	555.147266	220.8
[M]+	534.17205142	215.8
[M]-	534.17314858	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.179876

219.0

[M+Na]+

557.161818

222.3

[M-H]-

533.165324

225.6

[M+NH4]+

552.206423

223.2

[M+K]+

573.135758

215.2

[M+H-H2O]+

517.169860

209.8

[M+HCOO]-

579.170801

229.2

[M+CH3COO]-

593.186451

236.6

[M+Na-2H]-

555.147266

220.8

[M]+

534.17205142

215.8

[M]-

534.17314858

215.8

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

Delamanid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe