PubChemLite - 119813-15-9 (C34H31N5O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C=C(O2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5CC6C[C@@]67C5=CC(=O)C8=C7C(=CN8)C

InChI

InChI=1S/C34H31N5O4/c1-4-38(5-2)23-8-6-19-12-28(43-27(19)13-23)32(41)36-22-7-9-24-20(10-22)11-25(37-24)33(42)39-17-21-15-34(21)29(39)14-26(40)31-30(34)18(3)16-35-31/h6-14,16,21,35,37H,4-5,15,17H2,1-3H3,(H,36,41)/t21?,34-/m0/s1

InChIKey

XHPVXGJAGWHKNR-GVWUWIDXSA-N

Compound name

6-(diethylamino)-N-[2-[(1R)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide

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]+	574.24488	232.2
[M+Na]+	596.22682	245.9
[M+NH4]+	591.27142	240.2
[M+K]+	612.20076	245.9
[M-H]-	572.23032	245.7
[M+Na-2H]-	594.21227	237.5
[M]+	573.23705	239.2
[M]-	573.23815	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.24488

232.2

[M+Na]+

596.22682

245.9

[M+NH4]+

591.27142

240.2

[M+K]+

612.20076

245.9

[M-H]-

572.23032

245.7

[M+Na-2H]-

594.21227

237.5

[M]+

573.23705

239.2

[M]-

573.23815

239.2

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

119813-15-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe