PubChemLite - Lactacystin (C15H24N2O7S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]([C@](NC1=O)([C@H](C(C)C)O)C(=O)SC[C@@H](C(=O)O)NC(=O)C)O

InChI

InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10+,11+,15-/m1/s1

InChIKey

DAQAKHDKYAWHCG-RWTHQLGUSA-N

Compound name

(2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid

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]+	377.13771	183.6
[M+Na]+	399.11965	185.1
[M-H]-	375.12315	179.4
[M+NH4]+	394.16425	194.7
[M+K]+	415.09359	183.9
[M+H-H2O]+	359.12769	179.7
[M+HCOO]-	421.12863	188.3
[M+CH3COO]-	435.14428	211.6
[M+Na-2H]-	397.10510	175.7
[M]+	376.12988	183.2
[M]-	376.13098	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.13771

183.6

[M+Na]+

399.11965

185.1

[M-H]-

375.12315

179.4

[M+NH4]+

394.16425

194.7

[M+K]+

415.09359

183.9

[M+H-H2O]+

359.12769

179.7

[M+HCOO]-

421.12863

188.3

[M+CH3COO]-

435.14428

211.6

[M+Na-2H]-

397.10510

175.7

[M]+

376.12988

183.2

[M]-

376.13098

183.2

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

Lactacystin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe