PubChemLite - Nsc606497 (C24H23N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H23N3O5/c1-3-24(32-20(28)11-25-4-2)17-10-19-21-15(9-14-7-5-6-8-18(14)26-21)12-27(19)22(29)16(17)13-31-23(24)30/h5-10,25H,3-4,11-13H2,1-2H3/t24-/m0/s1

InChIKey

LGRLXBVOUKAFGC-DEOSSOPVSA-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-(ethylamino)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]+	434.17104	201.6
[M+Na]+	456.15298	210.5
[M-H]-	432.15648	206.6
[M+NH4]+	451.19758	214.4
[M+K]+	472.12692	206.1
[M+H-H2O]+	416.16102	191.4
[M+HCOO]-	478.16196	214.9
[M+CH3COO]-	492.17761	210.3
[M+Na-2H]-	454.13843	205.9
[M]+	433.16321	207.0
[M]-	433.16431	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.17104

201.6

[M+Na]+

456.15298

210.5

[M-H]-

432.15648

206.6

[M+NH4]+

451.19758

214.4

[M+K]+

472.12692

206.1

[M+H-H2O]+

416.16102

191.4

[M+HCOO]-

478.16196

214.9

[M+CH3COO]-

492.17761

210.3

[M+Na-2H]-

454.13843

205.9

[M]+

433.16321

207.0

[M]-

433.16431

207.0

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

Nsc606497

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe