PubChemLite - Nsc606498 (C25H25N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H25N3O5/c1-3-9-26-12-21(29)33-25(4-2)18-11-20-22-16(10-15-7-5-6-8-19(15)27-22)13-28(20)23(30)17(18)14-32-24(25)31/h5-8,10-11,26H,3-4,9,12-14H2,1-2H3/t25-/m0/s1

InChIKey

WSYVQVSIRSEFSJ-VWLOTQADSA-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-(propylamino)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]+	448.18668	206.1
[M+Na]+	470.16862	214.4
[M-H]-	446.17212	210.8
[M+NH4]+	465.21322	218.2
[M+K]+	486.14256	209.9
[M+H-H2O]+	430.17666	195.7
[M+HCOO]-	492.17760	219.0
[M+CH3COO]-	506.19325	214.2
[M+Na-2H]-	468.15407	209.8
[M]+	447.17885	211.7
[M]-	447.17995	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.18668

206.1

[M+Na]+

470.16862

214.4

[M-H]-

446.17212

210.8

[M+NH4]+

465.21322

218.2

[M+K]+

486.14256

209.9

[M+H-H2O]+

430.17666

195.7

[M+HCOO]-

492.17760

219.0

[M+CH3COO]-

506.19325

214.2

[M+Na-2H]-

468.15407

209.8

[M]+

447.17885

211.7

[M]-

447.17995

211.7

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

Nsc606498

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe