PubChemLite - Schembl13917223 (C24H27FN4O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@H]1CCC(=O)N1C2=C(C=CC(=C2)F)CNC(=O)C3=C(C(=O)N4CCOC(C4=N3)(C)C)O

InChI

InChI=1S/C24H27FN4O7/c1-13(30)35-12-16-6-7-18(31)29(16)17-10-15(25)5-4-14(17)11-26-21(33)19-20(32)22(34)28-8-9-36-24(2,3)23(28)27-19/h4-5,10,16,32H,6-9,11-12H2,1-3H3,(H,26,33)/t16-/m1/s1

InChIKey

LLBBXPQSPFBDHD-MRXNPFEDSA-N

Compound name

[(2R)-1-[5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl]-5-oxopyrrolidin-2-yl]methyl acetate

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]+	503.19365	216.8
[M+Na]+	525.17559	223.4
[M-H]-	501.17909	222.0
[M+NH4]+	520.22019	221.6
[M+K]+	541.14953	220.7
[M+H-H2O]+	485.18363	206.0
[M+HCOO]-	547.18457	226.9
[M+CH3COO]-	561.20022	243.7
[M+Na-2H]-	523.16104	213.1
[M]+	502.18582	218.7
[M]-	502.18692	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.19365

216.8

[M+Na]+

525.17559

223.4

[M-H]-

501.17909

222.0

[M+NH4]+

520.22019

221.6

[M+K]+

541.14953

220.7

[M+H-H2O]+

485.18363

206.0

[M+HCOO]-

547.18457

226.9

[M+CH3COO]-

561.20022

243.7

[M+Na-2H]-

523.16104

213.1

[M]+

502.18582

218.7

[M]-

502.18692

218.7

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

Schembl13917223

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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