PubChemLite - 1220510-45-1 (C23H28FN5O6)

Structural Information

Molecular Formula

SMILES

CC[C@H]1COC[C@H](C2=NC(=C(C(=O)N12)O)C(=O)NCC3=CC=C(C=C3)F)N(C)C(=O)C(=O)N(C)C

InChI

InChI=1S/C23H28FN5O6/c1-5-15-11-35-12-16(28(4)23(34)22(33)27(2)3)19-26-17(18(30)21(32)29(15)19)20(31)25-10-13-6-8-14(24)9-7-13/h6-9,15-16,30H,5,10-12H2,1-4H3,(H,25,31)/t15-,16+/m0/s1

InChIKey

XQOVGKVFKNDBQG-JKSUJKDBSA-N

Compound name

N'-[(6S,10S)-6-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide

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]+	490.20964	214.4
[M+Na]+	512.19158	218.0
[M-H]-	488.19508	221.6
[M+NH4]+	507.23618	218.3
[M+K]+	528.16552	224.6
[M+H-H2O]+	472.19962	202.9
[M+HCOO]-	534.20056	229.3
[M+CH3COO]-	548.21621	250.6
[M+Na-2H]-	510.17703	212.3
[M]+	489.20181	214.8
[M]-	489.20291	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.20964

214.4

[M+Na]+

512.19158

218.0

[M-H]-

488.19508

221.6

[M+NH4]+

507.23618

218.3

[M+K]+

528.16552

224.6

[M+H-H2O]+

472.19962

202.9

[M+HCOO]-

534.20056

229.3

[M+CH3COO]-

548.21621

250.6

[M+Na-2H]-

510.17703

212.3

[M]+

489.20181

214.8

[M]-

489.20291

214.8

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

1220510-45-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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