PubChemLite - Schembl11805079 (C35H44N2O3)

Structural Information

Molecular Formula

SMILES

C=CCN(CCCCC(=O)C1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3)C(=O)CCCCN(CC=C)CC=C)CC=C

InChI

InChI=1S/C35H44N2O3/c1-5-19-36(20-6-2)23-11-9-13-32(38)28-15-17-34-30(25-28)27-31-26-29(16-18-35(31)40-34)33(39)14-10-12-24-37(21-7-3)22-8-4/h5-8,15-18,25-26H,1-4,9-14,19-24,27H2

InChIKey

MRORFXNNTZYJSY-UHFFFAOYSA-N

Compound name

5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-xanthen-2-yl]pentan-1-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]+	541.34248	244.5
[M+Na]+	563.32442	243.8
[M-H]-	539.32792	249.0
[M+NH4]+	558.36902	249.8
[M+K]+	579.29836	238.0
[M+H-H2O]+	523.33246	232.9
[M+HCOO]-	585.33340	259.4
[M+CH3COO]-	599.34905	267.3
[M+Na-2H]-	561.30987	239.7
[M]+	540.33465	250.3
[M]-	540.33575	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.34248

244.5

[M+Na]+

563.32442

243.8

[M-H]-

539.32792

249.0

[M+NH4]+

558.36902

249.8

[M+K]+

579.29836

238.0

[M+H-H2O]+

523.33246

232.9

[M+HCOO]-

585.33340

259.4

[M+CH3COO]-

599.34905

267.3

[M+Na-2H]-

561.30987

239.7

[M]+

540.33465

250.3

[M]-

540.33575

250.3

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

Schembl11805079

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe