PubChemLite - 1948273-02-6 (C23H32N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)N)O

InChI

InChI=1S/C23H32N4O3S/c1-13(15-6-8-16(9-7-15)19-14(2)25-12-31-19)26-21(29)18-10-17(28)11-27(18)22(30)20(24)23(3,4)5/h6-9,12-13,17-18,20,28H,10-11,24H2,1-5H3,(H,26,29)/t13-,17+,18-,20+/m0/s1

InChIKey

JOSFQWNOUSNZBP-UUZHKXTQSA-N

Compound name

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]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]+	445.22678	208.8
[M+Na]+	467.20872	211.3
[M-H]-	443.21222	214.7
[M+NH4]+	462.25332	218.0
[M+K]+	483.18266	208.0
[M+H-H2O]+	427.21676	201.5
[M+HCOO]-	489.21770	218.2
[M+CH3COO]-	503.23335	232.7
[M+Na-2H]-	465.19417	200.7
[M]+	444.21895	208.3
[M]-	444.22005	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.22678

208.8

[M+Na]+

467.20872

211.3

[M-H]-

443.21222

214.7

[M+NH4]+

462.25332

218.0

[M+K]+

483.18266

208.0

[M+H-H2O]+

427.21676

201.5

[M+HCOO]-

489.21770

218.2

[M+CH3COO]-

503.23335

232.7

[M+Na-2H]-

465.19417

200.7

[M]+

444.21895

208.3

[M]-

444.22005

208.3

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

1948273-02-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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