PubChemLite - N-(2-oxopropionyl)-apns-thz-nh-tert-butyl (C21H29N3O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)O

InChI

InChI=1S/C21H29N3O5S/c1-13(25)18(27)22-15(10-14-8-6-5-7-9-14)17(26)20(29)24-12-30-11-16(24)19(28)23-21(2,3)4/h5-9,15-17,26H,10-12H2,1-4H3,(H,22,27)(H,23,28)/t15-,16-,17-/m0/s1

InChIKey

JOQXLCADZWYNKA-ULQDDVLXSA-N

Compound name

(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-(2-oxopropanoylamino)-4-phenylbutanoyl]-1,3-thiazolidine-4-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]+	436.19008	204.0
[M+Na]+	458.17202	203.1
[M-H]-	434.17552	206.6
[M+NH4]+	453.21662	212.1
[M+K]+	474.14596	201.7
[M+H-H2O]+	418.18006	196.5
[M+HCOO]-	480.18100	212.3
[M+CH3COO]-	494.19665	228.9
[M+Na-2H]-	456.15747	198.1
[M]+	435.18225	203.5
[M]-	435.18335	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.19008

204.0

[M+Na]+

458.17202

203.1

[M-H]-

434.17552

206.6

[M+NH4]+

453.21662

212.1

[M+K]+

474.14596

201.7

[M+H-H2O]+

418.18006

196.5

[M+HCOO]-

480.18100

212.3

[M+CH3COO]-

494.19665

228.9

[M+Na-2H]-

456.15747

198.1

[M]+

435.18225

203.5

[M]-

435.18335

203.5

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

N-(2-oxopropionyl)-apns-thz-nh-tert-butyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe