PubChemLite - Am679 (C40H44N4O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)N1[C@@H](CC2=CC=CC=C21)COC3=CC4=C(C=C3)N(C(=C4SC(C)(C)C)CC(C)(C)C(=O)O)CC5=CC=C(C=C5)C6=NC=C(C=N6)OC

InChI

InChI=1S/C40H44N4O5S/c1-25(45)44-29(18-28-10-8-9-11-33(28)44)24-49-30-16-17-34-32(19-30)36(50-39(2,3)4)35(20-40(5,6)38(46)47)43(34)23-26-12-14-27(15-13-26)37-41-21-31(48-7)22-42-37/h8-17,19,21-22,29H,18,20,23-24H2,1-7H3,(H,46,47)/t29-/m0/s1

InChIKey

VYXWHVDEWWHDLH-LJAQVGFWSA-N

Compound name

3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid

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]+	693.31048	272.4
[M+Na]+	715.29242	276.6
[M-H]-	691.29592	281.3
[M+NH4]+	710.33702	270.9
[M+K]+	731.26636	271.3
[M+H-H2O]+	675.30046	262.4
[M+HCOO]-	737.30140	275.6
[M+CH3COO]-	751.31705	274.6
[M+Na-2H]-	713.27787	266.6
[M]+	692.30265	282.1
[M]-	692.30375	282.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.31048

272.4

[M+Na]+

715.29242

276.6

[M-H]-

691.29592

281.3

[M+NH4]+

710.33702

270.9

[M+K]+

731.26636

271.3

[M+H-H2O]+

675.30046

262.4

[M+HCOO]-

737.30140

275.6

[M+CH3COO]-

751.31705

274.6

[M+Na-2H]-

713.27787

266.6

[M]+

692.30265

282.1

[M]-

692.30375

282.1

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

Am679

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe