PubChemLite - Pmid25666693-compound-69 (C26H27F2N3O5)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=C1)N2[C@H](COC3=C(C=CC=C32)C(=O)NC4=CC(=C(C(=C4)F)OC(C)(C)CO)F)CO

InChI

InChI=1S/C26H27F2N3O5/c1-15-7-8-22(29-11-15)31-17(12-32)13-35-23-18(5-4-6-21(23)31)25(34)30-16-9-19(27)24(20(28)10-16)36-26(2,3)14-33/h4-11,17,32-33H,12-14H2,1-3H3,(H,30,34)/t17-/m0/s1

InChIKey

HVUQTZHOXKBNTC-KRWDZBQOSA-N

Compound name

(3S)-N-[3,5-difluoro-4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-3-(hydroxymethyl)-4-(5-methylpyridin-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

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]+	500.19914	224.1
[M+Na]+	522.18108	230.0
[M-H]-	498.18458	227.4
[M+NH4]+	517.22568	225.9
[M+K]+	538.15502	225.4
[M+H-H2O]+	482.18912	210.7
[M+HCOO]-	544.19006	232.6
[M+CH3COO]-	558.20571	243.1
[M+Na-2H]-	520.16653	223.6
[M]+	499.19131	223.6
[M]-	499.19241	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.19914

224.1

[M+Na]+

522.18108

230.0

[M-H]-

498.18458

227.4

[M+NH4]+

517.22568

225.9

[M+K]+

538.15502

225.4

[M+H-H2O]+

482.18912

210.7

[M+HCOO]-

544.19006

232.6

[M+CH3COO]-

558.20571

243.1

[M+Na-2H]-

520.16653

223.6

[M]+

499.19131

223.6

[M]-

499.19241

223.6

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

Pmid25666693-compound-69

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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