PubChemLite - 134070-17-0 (C31H42F2N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCN1C(=O)OC2(C1(C)O)CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

InChI

InChI=1S/C31H42F2N2O3/c1-3-4-5-6-7-21-35-29(36)38-31(30(35,2)37)18-22-34(23-19-31)20-8-9-28(24-10-14-26(32)15-11-24)25-12-16-27(33)17-13-25/h10-17,28,37H,3-9,18-23H2,1-2H3

InChIKey

VPQAVDJFFMKFGQ-UHFFFAOYSA-N

Compound name

8-[4,4-bis(4-fluorophenyl)butyl]-3-heptyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

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]+	529.32363	233.5
[M+Na]+	551.30557	236.7
[M-H]-	527.30907	237.4
[M+NH4]+	546.35017	239.9
[M+K]+	567.27951	230.3
[M+H-H2O]+	511.31361	220.2
[M+HCOO]-	573.31455	240.6
[M+CH3COO]-	587.33020	245.2
[M+Na-2H]-	549.29102	226.6
[M]+	528.31580	230.7
[M]-	528.31690	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.32363

233.5

[M+Na]+

551.30557

236.7

[M-H]-

527.30907

237.4

[M+NH4]+

546.35017

239.9

[M+K]+

567.27951

230.3

[M+H-H2O]+

511.31361

220.2

[M+HCOO]-

573.31455

240.6

[M+CH3COO]-

587.33020

245.2

[M+Na-2H]-

549.29102

226.6

[M]+

528.31580

230.7

[M]-

528.31690

230.7

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

134070-17-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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