PubChemLite - Schembl10025848 (C24H23N3O6)

Structural Information

Molecular Formula

SMILES

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)CN)C2=NC5=C1C=C(C=C5)O

InChI

InChI=1S/C24H23N3O6/c1-3-13-14-7-12(28)5-6-18(14)26-21-15(13)10-27-19(21)8-17-16(22(27)30)11-32-23(31)24(17,4-2)33-20(29)9-25/h5-8,28H,3-4,9-11,25H2,1-2H3/t24-/m0/s1

InChIKey

AFCKAYMIOARXIT-DEOSSOPVSA-N

Compound name

[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-aminoacetate

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]+	450.16598	206.6
[M+Na]+	472.14792	216.4
[M-H]-	448.15142	210.5
[M+NH4]+	467.19252	218.2
[M+K]+	488.12186	212.2
[M+H-H2O]+	432.15596	197.5
[M+HCOO]-	494.15690	217.7
[M+CH3COO]-	508.17255	214.8
[M+Na-2H]-	470.13337	208.7
[M]+	449.15815	211.8
[M]-	449.15925	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.16598

206.6

[M+Na]+

472.14792

216.4

[M-H]-

448.15142

210.5

[M+NH4]+

467.19252

218.2

[M+K]+

488.12186

212.2

[M+H-H2O]+

432.15596

197.5

[M+HCOO]-

494.15690

217.7

[M+CH3COO]-

508.17255

214.8

[M+Na-2H]-

470.13337

208.7

[M]+

449.15815

211.8

[M]-

449.15925

211.8

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

Schembl10025848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe