PubChemLite - 1373215-15-6 (C25H29FN4O5)

Structural Information

Molecular Formula

SMILES

CNC(=O)O[C@H]1COC2=C([C@@H]1NC(=O)C3=CC=C(C=C3)F)C=C(C=C2)N4CCN(CC4)C5COC5

InChI

InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1

InChIKey

NDEBZCZEAVMSQF-GOTSBHOMSA-N

Compound name

[(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl] N-methylcarbamate

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]+	485.21948	223.8
[M+Na]+	507.20142	228.8
[M+NH4]+	502.24602	223.7
[M+K]+	523.17536	225.2
[M-H]-	483.20492	227.7
[M+Na-2H]-	505.18687	223.6
[M]+	484.21165	224.0
[M]-	484.21275	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.21948

223.8

[M+Na]+

507.20142

228.8

[M+NH4]+

502.24602

223.7

[M+K]+

523.17536

225.2

[M-H]-

483.20492

227.7

[M+Na-2H]-

505.18687

223.6

[M]+

484.21165

224.0

[M]-

484.21275

224.0

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

1373215-15-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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