PubChemLite - Nsc364830 (C26H27N3O5)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)CN(CC)CC

InChI

InChI=1S/C26H27N3O5/c1-4-26(34-22(30)14-28(5-2)6-3)19-12-21-23-17(11-16-9-7-8-10-20(16)27-23)13-29(21)24(31)18(19)15-33-25(26)32/h7-12H,4-6,13-15H2,1-3H3/t26-/m0/s1

InChIKey

XYFGJQHJTZRIDW-SANMLTNESA-N

Compound name

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(diethylamino)acetate

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]+	462.20235	210.8
[M+Na]+	484.18429	218.6
[M-H]-	460.18779	216.7
[M+NH4]+	479.22889	222.9
[M+K]+	500.15823	215.3
[M+H-H2O]+	444.19233	200.2
[M+HCOO]-	506.19327	223.8
[M+CH3COO]-	520.20892	219.0
[M+Na-2H]-	482.16974	213.3
[M]+	461.19452	217.8
[M]-	461.19562	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.20235

210.8

[M+Na]+

484.18429

218.6

[M-H]-

460.18779

216.7

[M+NH4]+

479.22889

222.9

[M+K]+

500.15823

215.3

[M+H-H2O]+

444.19233

200.2

[M+HCOO]-

506.19327

223.8

[M+CH3COO]-

520.20892

219.0

[M+Na-2H]-

482.16974

213.3

[M]+

461.19452

217.8

[M]-

461.19562

217.8

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

Nsc364830

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe