PubChemLite - Chembl74768 (C28H25N3O7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC6=NC7=CC=CC=C7N6

InChI

InChI=1S/C28H25N3O7/c1-34-21-7-13(8-22(35-2)26(21)32)23-14-9-19-20(38-12-37-19)10-15(14)25(16-11-36-27(33)24(16)23)31-28-29-17-5-3-4-6-18(17)30-28/h3-10,16,23-25,32H,11-12H2,1-2H3,(H2,29,30,31)/t16-,23+,24-,25+/m0/s1

InChIKey

PFUKCYUTWLNDPF-ZAJAUZIHSA-N

Compound name

(5S,5aS,8aR,9R)-5-(1H-benzimidazol-2-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

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]+	516.17653	212.3
[M+Na]+	538.15847	220.1
[M-H]-	514.16197	224.3
[M+NH4]+	533.20307	219.3
[M+K]+	554.13241	218.5
[M+H-H2O]+	498.16651	206.3
[M+HCOO]-	560.16745	223.2
[M+CH3COO]-	574.18310	220.5
[M+Na-2H]-	536.14392	209.7
[M]+	515.16870	218.4
[M]-	515.16980	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.17653

212.3

[M+Na]+

538.15847

220.1

[M-H]-

514.16197

224.3

[M+NH4]+

533.20307

219.3

[M+K]+

554.13241

218.5

[M+H-H2O]+

498.16651

206.3

[M+HCOO]-

560.16745

223.2

[M+CH3COO]-

574.18310

220.5

[M+Na-2H]-

536.14392

209.7

[M]+

515.16870

218.4

[M]-

515.16980

218.4

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

Chembl74768

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe