PubChemLite - Lgd-6972 (C43H46N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)C2=CC=C(C=C2)NC(=O)[C@H](CC3=CC=C(C=C3)C(=O)NCCS(=O)(=O)O)C4=CC=C(C=C4)C5=CC=C(C=C5)C(C)(C)C)C

InChI

InChI=1S/C43H46N2O5S/c1-28-25-29(2)40(30(3)26-28)35-17-21-38(22-18-35)45-42(47)39(27-31-7-9-36(10-8-31)41(46)44-23-24-51(48,49)50)34-13-11-32(12-14-34)33-15-19-37(20-16-33)43(4,5)6/h7-22,25-26,39H,23-24,27H2,1-6H3,(H,44,46)(H,45,47)(H,48,49,50)/t39-/m1/s1

InChIKey

HKJMCBYPVCGZFB-LDLOPFEMSA-N

Compound name

2-[[4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic 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]+	703.32002	272.2
[M+Na]+	725.30196	284.9
[M+NH4]+	720.34656	275.3
[M+K]+	741.27590	275.4
[M-H]-	701.30546	280.9
[M+Na-2H]-	723.28741	282.5
[M]+	702.31219	277.1
[M]-	702.31329	277.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

703.32002

272.2

[M+Na]+

725.30196

284.9

[M+NH4]+

720.34656

275.3

[M+K]+

741.27590

275.4

[M-H]-

701.30546

280.9

[M+Na-2H]-

723.28741

282.5

[M]+

702.31219

277.1

[M]-

702.31329

277.1

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

Lgd-6972

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe