PubChemLite - Pc786 (C41H38FN5O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)F)NC(=O)C2=CC3=C(S2)C4=CC=CC=C4N(CC3)C(=O)C5=CC=C(C=C5)NC(=O)C6=C(N=CC(=C6)C)N7CC8(C7)CCOCC8

InChI

InChI=1S/C41H38FN5O4S/c1-25-20-31(37(43-22-25)46-23-41(24-46)15-18-51-19-16-41)38(48)44-29-12-10-27(11-13-29)40(50)47-17-14-28-21-34(52-36(28)30-7-3-4-9-33(30)47)39(49)45-35-26(2)6-5-8-32(35)42/h3-13,20-22H,14-19,23-24H2,1-2H3,(H,44,48)(H,45,49)

InChIKey

VTCJNYICQADBJD-UHFFFAOYSA-N

Compound name

N-(2-fluoro-6-methylphenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

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]+	716.27018	270.8
[M+Na]+	738.25212	277.2
[M+NH4]+	733.29672	272.0
[M+K]+	754.22606	270.0
[M-H]-	714.25562	276.7
[M+Na-2H]-	736.23757	274.3
[M]+	715.26235	272.8
[M]-	715.26345	272.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.27018

270.8

[M+Na]+

738.25212

277.2

[M+NH4]+

733.29672

272.0

[M+K]+

754.22606

270.0

[M-H]-

714.25562

276.7

[M+Na-2H]-

736.23757

274.3

[M]+

715.26235

272.8

[M]-

715.26345

272.8

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

Pc786

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe