PubChemLite - Nsc688687 (C24H20ClN3O7)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC6=C(C=C5N=C4C3=C2)OCO6)CCl)OC(=O)CN

InChI

InChI=1S/C24H20ClN3O7/c1-2-24(35-20(29)7-26)15-4-17-21-13(8-28(17)22(30)14(15)9-32-23(24)31)12(6-25)11-3-18-19(34-10-33-18)5-16(11)27-21/h3-5H,2,6-10,26H2,1H3/t24-/m0/s1

InChIKey

LBROZKPMBVXJJK-DEOSSOPVSA-N

Compound name

[(5S)-14-(chloromethyl)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-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]+	498.10625	212.7
[M+Na]+	520.08819	223.7
[M-H]-	496.09169	220.2
[M+NH4]+	515.13279	223.8
[M+K]+	536.06213	221.5
[M+H-H2O]+	480.09623	205.7
[M+HCOO]-	542.09717	218.1
[M+CH3COO]-	556.11282	221.4
[M+Na-2H]-	518.07364	213.6
[M]+	497.09842	222.7
[M]-	497.09952	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.10625

212.7

[M+Na]+

520.08819

223.7

[M-H]-

496.09169

220.2

[M+NH4]+

515.13279

223.8

[M+K]+

536.06213

221.5

[M+H-H2O]+

480.09623

205.7

[M+HCOO]-

542.09717

218.1

[M+CH3COO]-

556.11282

221.4

[M+Na-2H]-

518.07364

213.6

[M]+

497.09842

222.7

[M]-

497.09952

222.7

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

Nsc688687

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe