PubChemLite - Lx-1031 (C28H25F3N4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H](C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)C[C@@H](C(=O)O)N)N

InChI

InChI=1S/C28H25F3N4O4/c1-38-21-4-2-3-20(14-21)17-9-11-19(12-10-17)25(28(29,30)31)39-24-15-23(34-27(33)35-24)18-7-5-16(6-8-18)13-22(32)26(36)37/h2-12,14-15,22,25H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,25+/m0/s1

InChIKey

XNMUICFMGGQSMZ-WIOPSUGQSA-N

Compound name

(2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

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]+	539.19008	227.4
[M+Na]+	561.17202	231.4
[M-H]-	537.17552	231.3
[M+NH4]+	556.21662	226.8
[M+K]+	577.14596	225.4
[M+H-H2O]+	521.18006	212.1
[M+HCOO]-	583.18100	238.8
[M+CH3COO]-	597.19665	251.7
[M+Na-2H]-	559.15747	225.0
[M]+	538.18225	223.2
[M]-	538.18335	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.19008

227.4

[M+Na]+

561.17202

231.4

[M-H]-

537.17552

231.3

[M+NH4]+

556.21662

226.8

[M+K]+

577.14596

225.4

[M+H-H2O]+

521.18006

212.1

[M+HCOO]-

583.18100

238.8

[M+CH3COO]-

597.19665

251.7

[M+Na-2H]-

559.15747

225.0

[M]+

538.18225

223.2

[M]-

538.18335

223.2

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

Lx-1031

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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