PubChemLite - Rq2nae9z24 (C25H25F2N3O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CC1=CC=C(C=C1)C2=C(N(C(=O)N(C2=O)C)C)C)NC(=O)C3=C(C=CC=C3F)F

InChI

InChI=1S/C25H25F2N3O5/c1-5-35-24(33)19(28-22(31)21-17(26)7-6-8-18(21)27)13-15-9-11-16(12-10-15)20-14(2)29(3)25(34)30(4)23(20)32/h6-12,19H,5,13H2,1-4H3,(H,28,31)/t19-/m0/s1

InChIKey

WUWFMJLSHFBJBN-IBGZPJMESA-N

Compound name

ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate

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]+	486.18352	215.0
[M+Na]+	508.16546	223.7
[M-H]-	484.16896	220.6
[M+NH4]+	503.21006	219.5
[M+K]+	524.13940	218.6
[M+H-H2O]+	468.17350	201.7
[M+HCOO]-	530.17444	231.3
[M+CH3COO]-	544.19009	245.4
[M+Na-2H]-	506.15091	210.2
[M]+	485.17569	218.8
[M]-	485.17679	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.18352

215.0

[M+Na]+

508.16546

223.7

[M-H]-

484.16896

220.6

[M+NH4]+

503.21006

219.5

[M+K]+

524.13940

218.6

[M+H-H2O]+

468.17350

201.7

[M+HCOO]-

530.17444

231.3

[M+CH3COO]-

544.19009

245.4

[M+Na-2H]-

506.15091

210.2

[M]+

485.17569

218.8

[M]-

485.17679

218.8

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

Rq2nae9z24

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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