PubChemLite - Nsc-672552 (C23H20N4O7)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C6=C(C=C5N=C4C3=C2)OCO6)N)OC(=O)CN

InChI

InChI=1S/C23H20N4O7/c1-2-23(34-17(28)6-24)13-4-15-19-10(7-27(15)21(29)12(13)8-31-22(23)30)3-11-14(26-19)5-16-20(18(11)25)33-9-32-16/h3-5H,2,6-9,24-25H2,1H3/t23-/m0/s1

InChIKey

FFQWUYZGOQOZFW-QHCPKHFHSA-N

Compound name

[(5S)-16-amino-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]+	465.14048	204.1
[M+Na]+	487.12242	213.9
[M-H]-	463.12592	211.5
[M+NH4]+	482.16702	215.0
[M+K]+	503.09636	212.8
[M+H-H2O]+	447.13046	196.7
[M+HCOO]-	509.13140	214.6
[M+CH3COO]-	523.14705	212.9
[M+Na-2H]-	485.10787	206.2
[M]+	464.13265	210.3
[M]-	464.13375	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.14048

204.1

[M+Na]+

487.12242

213.9

[M-H]-

463.12592

211.5

[M+NH4]+

482.16702

215.0

[M+K]+

503.09636

212.8

[M+H-H2O]+

447.13046

196.7

[M+HCOO]-

509.13140

214.6

[M+CH3COO]-

523.14705

212.9

[M+Na-2H]-

485.10787

206.2

[M]+

464.13265

210.3

[M]-

464.13375

210.3

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

Nsc-672552

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe