PubChemLite - Schembl22010135 (C23H19N3O7)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=C6C(=CC5=C4)OCO6)OC(=O)CN

InChI

InChI=1S/C23H19N3O7/c1-2-23(33-19(27)7-24)14-5-16-20-12(8-26(16)21(28)13(14)9-30-22(23)29)3-11-4-17-18(32-10-31-17)6-15(11)25-20/h3-6H,2,7-10,24H2,1H3/t23-/m0/s1

InChIKey

ZCVLTIWFTLQSTM-QHCPKHFHSA-N

Compound name

[(5S)-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(13),2,4(9),14,16,21,23-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]+	450.12958	199.6
[M+Na]+	472.11152	209.5
[M-H]-	448.11502	207.1
[M+NH4]+	467.15612	211.4
[M+K]+	488.08546	208.3
[M+H-H2O]+	432.11956	192.0
[M+HCOO]-	494.12050	209.9
[M+CH3COO]-	508.13615	208.9
[M+Na-2H]-	470.09697	202.1
[M]+	449.12175	206.5
[M]-	449.12285	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.12958

199.6

[M+Na]+

472.11152

209.5

[M-H]-

448.11502

207.1

[M+NH4]+

467.15612

211.4

[M+K]+

488.08546

208.3

[M+H-H2O]+

432.11956

192.0

[M+HCOO]-

494.12050

209.9

[M+CH3COO]-

508.13615

208.9

[M+Na-2H]-

470.09697

202.1

[M]+

449.12175

206.5

[M]-

449.12285

206.5

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

Schembl22010135

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe