PubChemLite - 1206102-11-5 (C27H25F2N3O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)OCC5=CC=CC=C5

InChI

InChI=1S/C27H25F2N3O5/c1-16-9-10-36-22-14-31-13-20(26(34)30-12-18-7-8-19(28)11-21(18)29)24(33)25(23(31)27(35)32(16)22)37-15-17-5-3-2-4-6-17/h2-8,11,13,16,22H,9-10,12,14-15H2,1H3,(H,30,34)/t16-,22+/m1/s1

InChIKey

RWEIORQEUUWOLH-ZHRRBRCNSA-N

Compound name

(3S,7R)-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

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]+	510.18352	224.7
[M+Na]+	532.16546	236.9
[M+NH4]+	527.21006	228.3
[M+K]+	548.13940	229.7
[M-H]-	508.16896	228.2
[M+Na-2H]-	530.15091	227.3
[M]+	509.17569	227.1
[M]-	509.17679	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.18352

224.7

[M+Na]+

532.16546

236.9

[M+NH4]+

527.21006

228.3

[M+K]+

548.13940

229.7

[M-H]-

508.16896

228.2

[M+Na-2H]-

530.15091

227.3

[M]+

509.17569

227.1

[M]-

509.17679

227.1

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

1206102-11-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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