PubChemLite - Letermovir (C29H28F4N4O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(F)(F)F)N2[C@H](C3=C(C(=CC=C3)F)N=C2N4CCN(CC4)C5=CC(=CC=C5)OC)CC(=O)O

InChI

InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1

InChIKey

FWYSMLBETOMXAG-QHCPKHFHSA-N

Compound name

2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic 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]+	573.21193	232.7
[M+Na]+	595.19387	241.7
[M+NH4]+	590.23847	233.5
[M+K]+	611.16781	236.2
[M-H]-	571.19737	231.4
[M+Na-2H]-	593.17932	235.2
[M]+	572.20410	233.2
[M]-	572.20520	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.21193

232.7

[M+Na]+

595.19387

241.7

[M+NH4]+

590.23847

233.5

[M+K]+

611.16781

236.2

[M-H]-

571.19737

231.4

[M+Na-2H]-

593.17932

235.2

[M]+

572.20410

233.2

[M]-

572.20520

233.2

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

Letermovir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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