PubChemLite - 214487-46-4 (C38H40N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CC(=O)N(C)[C@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N[C@@H]4CCCC[C@@H]4NC(=O)C5=CNC6=CC=CC=C65

InChI

InChI=1S/C38H40N4O3/c1-25-15-17-26(18-16-25)23-36(43)42(2)35(22-27-19-20-28-9-3-4-10-29(28)21-27)38(45)41-34-14-8-7-13-33(34)40-37(44)31-24-39-32-12-6-5-11-30(31)32/h3-6,9-12,15-21,24,33-35,39H,7-8,13-14,22-23H2,1-2H3,(H,40,44)(H,41,45)/t33-,34+,35+/m0/s1

InChIKey

JXDKAWGCUBTYFX-BMPTZRATSA-N

Compound name

N-[(1S,2R)-2-[[(2R)-2-[methyl-[2-(4-methylphenyl)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]cyclohexyl]-1H-indole-3-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]+	601.31734	240.7
[M+Na]+	623.29928	238.1
[M-H]-	599.30278	251.0
[M+NH4]+	618.34388	242.2
[M+K]+	639.27322	232.7
[M+H-H2O]+	583.30732	227.9
[M+HCOO]-	645.30826	253.6
[M+CH3COO]-	659.32391	243.4
[M+Na-2H]-	621.28473	237.2
[M]+	600.30951	236.6
[M]-	600.31061	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.31734

240.7

[M+Na]+

623.29928

238.1

[M-H]-

599.30278

251.0

[M+NH4]+

618.34388

242.2

[M+K]+

639.27322

232.7

[M+H-H2O]+

583.30732

227.9

[M+HCOO]-

645.30826

253.6

[M+CH3COO]-

659.32391

243.4

[M+Na-2H]-

621.28473

237.2

[M]+

600.30951

236.6

[M]-

600.31061

236.6

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

214487-46-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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