PubChemLite - Schembl11731188 (C31H44N2O3)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCCC(C2=CC3=C(C=C2)OC4=C(C3)C=C(C=C4)C(CCCN5CCCCC5)O)O

InChI

InChI=1S/C31H44N2O3/c34-28(9-7-19-32-15-3-1-4-16-32)24-11-13-30-26(21-24)23-27-22-25(12-14-31(27)36-30)29(35)10-8-20-33-17-5-2-6-18-33/h11-14,21-22,28-29,34-35H,1-10,15-20,23H2

InChIKey

OMORUUPDXUCYCW-UHFFFAOYSA-N

Compound name

1-[7-(1-hydroxy-4-piperidin-1-ylbutyl)-9H-xanthen-2-yl]-4-piperidin-1-ylbutan-1-ol

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]+	493.34248	223.2
[M+Na]+	515.32442	219.5
[M-H]-	491.32792	225.1
[M+NH4]+	510.36902	224.7
[M+K]+	531.29836	213.6
[M+H-H2O]+	475.33246	209.7
[M+HCOO]-	537.33340	223.7
[M+CH3COO]-	551.34905	224.4
[M+Na-2H]-	513.30987	219.0
[M]+	492.33465	214.2
[M]-	492.33575	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.34248

223.2

[M+Na]+

515.32442

219.5

[M-H]-

491.32792

225.1

[M+NH4]+

510.36902

224.7

[M+K]+

531.29836

213.6

[M+H-H2O]+

475.33246

209.7

[M+HCOO]-

537.33340

223.7

[M+CH3COO]-

551.34905

224.4

[M+Na-2H]-

513.30987

219.0

[M]+

492.33465

214.2

[M]-

492.33575

214.2

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

Schembl11731188

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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