PubChemLite - Af 698 (C28H26N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC6C7=CC=CC=C7C(=O)O6

InChI

InChI=1S/C28H26N2O4/c1-2-28-13-7-14-29-15-12-18-17-8-5-6-11-21(17)30(23(18)24(28)29)22(16-28)26(32)34-27-20-10-4-3-9-19(20)25(31)33-27/h3-6,8-11,16,24,27H,2,7,12-15H2,1H3/t24-,27?,28+/m1/s1

InChIKey

PEZLCFUBKMKIJA-NMZBPYGDSA-N

Compound name

(3-oxo-1H-2-benzofuran-1-yl) (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

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]+	455.19655	204.9
[M+Na]+	477.17849	211.4
[M-H]-	453.18199	211.8
[M+NH4]+	472.22309	219.3
[M+K]+	493.15243	205.8
[M+H-H2O]+	437.18653	193.7
[M+HCOO]-	499.18747	212.9
[M+CH3COO]-	513.20312	212.3
[M+Na-2H]-	475.16394	204.3
[M]+	454.18872	207.2
[M]-	454.18982	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.19655

204.9

[M+Na]+

477.17849

211.4

[M-H]-

453.18199

211.8

[M+NH4]+

472.22309

219.3

[M+K]+

493.15243

205.8

[M+H-H2O]+

437.18653

193.7

[M+HCOO]-

499.18747

212.9

[M+CH3COO]-

513.20312

212.3

[M+Na-2H]-

475.16394

204.3

[M]+

454.18872

207.2

[M]-

454.18982

207.2

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

Af 698

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe