PubChemLite - Xqamvchqghaelt-ypawhyetsa-n (C29H37F5N4O6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H](C(=O)C(C(F)(F)F)(F)F)NC(=O)[C@H]1CCCN1C(=O)[C@@H](C(C)C)NC(=O)C2=CC=C(C=C2)C(=O)N3CCOCC3

InChI

InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m1/s1

InChIKey

XQAMVCHQGHAELT-YPAWHYETSA-N

Compound name

(2R)-1-[(2R)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3R)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-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]+	633.27058	236.4
[M+Na]+	655.25252	232.3
[M-H]-	631.25602	235.5
[M+NH4]+	650.29712	233.2
[M+K]+	671.22646	233.0
[M+H-H2O]+	615.26056	224.5
[M+HCOO]-	677.26150	234.8
[M+CH3COO]-	691.27715	268.9
[M+Na-2H]-	653.23797	225.8
[M]+	632.26275	226.3
[M]-	632.26385	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.27058

236.4

[M+Na]+

655.25252

232.3

[M-H]-

631.25602

235.5

[M+NH4]+

650.29712

233.2

[M+K]+

671.22646

233.0

[M+H-H2O]+

615.26056

224.5

[M+HCOO]-

677.26150

234.8

[M+CH3COO]-

691.27715

268.9

[M+Na-2H]-

653.23797

225.8

[M]+

632.26275

226.3

[M]-

632.26385

226.3

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

Xqamvchqghaelt-ypawhyetsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe