PubChemLite - Schembl6926435 (C17H31N3O6S)

Structural Information

Molecular Formula

SMILES

CCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C17H31N3O6S/c1-2-3-4-5-6-9-27-11-13(16(24)19-10-15(22)23)20-14(21)8-7-12(18)17(25)26/h12-13H,2-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13-/m0/s1

InChIKey

CKHDGVXSRMQISO-STQMWFEESA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-heptylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic 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]+	406.20064	197.9
[M+Na]+	428.18258	195.3
[M-H]-	404.18608	192.3
[M+NH4]+	423.22718	210.8
[M+K]+	444.15652	193.3
[M+H-H2O]+	388.19062	189.3
[M+HCOO]-	450.19156	203.3
[M+CH3COO]-	464.20721	226.7
[M+Na-2H]-	426.16803	189.9
[M]+	405.19281	199.4
[M]-	405.19391	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.20064

197.9

[M+Na]+

428.18258

195.3

[M-H]-

404.18608

192.3

[M+NH4]+

423.22718

210.8

[M+K]+

444.15652

193.3

[M+H-H2O]+

388.19062

189.3

[M+HCOO]-

450.19156

203.3

[M+CH3COO]-

464.20721

226.7

[M+Na-2H]-

426.16803

189.9

[M]+

405.19281

199.4

[M]-

405.19391

199.4

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

Schembl6926435

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe