PubChemLite - Brn 1271703 (C31H40N2O)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CC/C=C/C2=CC3=C(OC4=C(C3)C=C(C=C4)/C=C/CCN5CCCCC5)C=C2

InChI

InChI=1S/C31H40N2O/c1-5-17-32(18-6-1)21-9-3-11-26-13-15-30-28(23-26)25-29-24-27(14-16-31(29)34-30)12-4-10-22-33-19-7-2-8-20-33/h3-4,11-16,23-24H,1-2,5-10,17-22,25H2/b11-3+,12-4+

InChIKey

STMXCMSCKUEUDE-HMMKTVFPSA-N

Compound name

1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine

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]+	457.32134	218.8
[M+Na]+	479.30328	217.8
[M-H]-	455.30678	223.2
[M+NH4]+	474.34788	223.4
[M+K]+	495.27722	209.3
[M+H-H2O]+	439.31132	204.0
[M+HCOO]-	501.31226	224.3
[M+CH3COO]-	515.32791	221.8
[M+Na-2H]-	477.28873	216.4
[M]+	456.31351	209.7
[M]-	456.31461	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.32134

218.8

[M+Na]+

479.30328

217.8

[M-H]-

455.30678

223.2

[M+NH4]+

474.34788

223.4

[M+K]+

495.27722

209.3

[M+H-H2O]+

439.31132

204.0

[M+HCOO]-

501.31226

224.3

[M+CH3COO]-

515.32791

221.8

[M+Na-2H]-

477.28873

216.4

[M]+

456.31351

209.7

[M]-

456.31461

209.7

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

Brn 1271703

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe