PubChemLite - Cilastatin (C16H26N2O5S)

Structural Information

Molecular Formula

SMILES

CC1(C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)O)C

InChI

InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1

InChIKey

DHSUYTOATWAVLW-WFVMDLQDSA-N

Compound name

(Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic 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]+	359.16353	174.8
[M+Na]+	381.14547	177.6
[M-H]-	357.14897	174.4
[M+NH4]+	376.19007	182.6
[M+K]+	397.11941	173.2
[M+H-H2O]+	341.15351	169.8
[M+HCOO]-	403.15445	185.3
[M+CH3COO]-	417.17010	216.4
[M+Na-2H]-	379.13092	170.6
[M]+	358.15570	179.1
[M]-	358.15680	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.16353

174.8

[M+Na]+

381.14547

177.6

[M-H]-

357.14897

174.4

[M+NH4]+

376.19007

182.6

[M+K]+

397.11941

173.2

[M+H-H2O]+

341.15351

169.8

[M+HCOO]-

403.15445

185.3

[M+CH3COO]-

417.17010

216.4

[M+Na-2H]-

379.13092

170.6

[M]+

358.15570

179.1

[M]-

358.15680

179.1

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

Cilastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe