PubChemLite - Ahpba deriv. 18 (C27H32ClF2N3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=C(C=C(C=C2)F)F)[C@@H](C(=O)N3C[C@H](C[C@H]3C(=O)NC(C)(C)C)Cl)O

InChI

InChI=1S/C27H32ClF2N3O5/c1-14-18(6-5-7-22(14)34)24(36)31-20(10-15-8-9-17(29)12-19(15)30)23(35)26(38)33-13-16(28)11-21(33)25(37)32-27(2,3)4/h5-9,12,16,20-21,23,34-35H,10-11,13H2,1-4H3,(H,31,36)(H,32,37)/t16-,20-,21-,23-/m0/s1

InChIKey

DCQHDNGVQYKJCE-IWZNJAMVSA-N

Compound name

(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-4-(2,4-difluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]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]+	552.20708	227.5
[M+Na]+	574.18902	230.1
[M-H]-	550.19252	230.8
[M+NH4]+	569.23362	231.6
[M+K]+	590.16296	225.6
[M+H-H2O]+	534.19706	218.5
[M+HCOO]-	596.19800	233.1
[M+CH3COO]-	610.21365	252.3
[M+Na-2H]-	572.17447	218.4
[M]+	551.19925	226.3
[M]-	551.20035	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.20708

227.5

[M+Na]+

574.18902

230.1

[M-H]-

550.19252

230.8

[M+NH4]+

569.23362

231.6

[M+K]+

590.16296

225.6

[M+H-H2O]+

534.19706

218.5

[M+HCOO]-

596.19800

233.1

[M+CH3COO]-

610.21365

252.3

[M+Na-2H]-

572.17447

218.4

[M]+

551.19925

226.3

[M]-

551.20035

226.3

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

Ahpba deriv. 18

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe