PubChemLite - Tp-110 (C37H41N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)NC(CC1=CC=C(C=C1)OC)C=O)NC(=O)[C@H](CC2=CC=C(C=C2)OC)NC(=O)CC3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C37H41N3O6/c1-24(2)35(37(44)38-29(23-41)20-25-12-16-30(45-3)17-13-25)40-36(43)33(21-26-14-18-31(46-4)19-15-26)39-34(42)22-28-10-7-9-27-8-5-6-11-32(27)28/h5-19,23-24,29,33,35H,20-22H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t29?,33-,35-/m0/s1

InChIKey

IJDYUMDIJFFMQQ-ROSKKCPQSA-N

Compound name

(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-methoxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide

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]+	624.30684	252.5
[M+Na]+	646.28878	248.5
[M-H]-	622.29228	259.8
[M+NH4]+	641.33338	251.7
[M+K]+	662.26272	247.1
[M+H-H2O]+	606.29682	239.8
[M+HCOO]-	668.29776	267.1
[M+CH3COO]-	682.31341	275.6
[M+Na-2H]-	644.27423	247.1
[M]+	623.29901	255.1
[M]-	623.30011	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.30684

252.5

[M+Na]+

646.28878

248.5

[M-H]-

622.29228

259.8

[M+NH4]+

641.33338

251.7

[M+K]+

662.26272

247.1

[M+H-H2O]+

606.29682

239.8

[M+HCOO]-

668.29776

267.1

[M+CH3COO]-

682.31341

275.6

[M+Na-2H]-

644.27423

247.1

[M]+

623.29901

255.1

[M]-

623.30011

255.1

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

Tp-110

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe