PubChemLite - 1155419-89-8 (C27H26N2O4)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2C(=C1[C@@H](C(=O)O)OC(C)(C)C)C3=C4C5=C(C=C3)OCCC5=CC=N4

InChI

InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1

InChIKey

MIXIIJCBELCMCZ-VWLOTQADSA-N

Compound name

(2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]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]+	443.19655	211.4
[M+Na]+	465.17849	217.9
[M-H]-	441.18199	216.2
[M+NH4]+	460.22309	218.4
[M+K]+	481.15243	213.9
[M+H-H2O]+	425.18653	199.7
[M+HCOO]-	487.18747	220.2
[M+CH3COO]-	501.20312	218.3
[M+Na-2H]-	463.16394	216.0
[M]+	442.18872	215.5
[M]-	442.18982	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.19655

211.4

[M+Na]+

465.17849

217.9

[M-H]-

441.18199

216.2

[M+NH4]+

460.22309

218.4

[M+K]+

481.15243

213.9

[M+H-H2O]+

425.18653

199.7

[M+HCOO]-

487.18747

220.2

[M+CH3COO]-

501.20312

218.3

[M+Na-2H]-

463.16394

216.0

[M]+

442.18872

215.5

[M]-

442.18982

215.5

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

1155419-89-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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