PubChemLite - Dipalmitoyl cystine (C38H72N2O6S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCC)C(=O)O

InChI

InChI=1S/C38H72N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(41)39-33(37(43)44)31-47-48-32-34(38(45)46)40-36(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,39,41)(H,40,42)(H,43,44)(H,45,46)/t33-,34-/m0/s1

InChIKey

JIUGOZSZLYKDDH-HEVIKAOCSA-N

Compound name

(2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic 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]+	717.49043	292.4
[M+Na]+	739.47237	294.8
[M-H]-	715.47587	280.5
[M+NH4]+	734.51697	293.6
[M+K]+	755.44631	298.6
[M+H-H2O]+	699.48041	289.6
[M+HCOO]-	761.48135	278.8
[M+CH3COO]-	775.49700	282.2
[M+Na-2H]-	737.45782	271.9
[M]+	716.48260	288.2
[M]-	716.48370	288.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.49043

292.4

[M+Na]+

739.47237

294.8

[M-H]-

715.47587

280.5

[M+NH4]+

734.51697

293.6

[M+K]+

755.44631

298.6

[M+H-H2O]+

699.48041

289.6

[M+HCOO]-

761.48135

278.8

[M+CH3COO]-

775.49700

282.2

[M+Na-2H]-

737.45782

271.9

[M]+

716.48260

288.2

[M]-

716.48370

288.2

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

Dipalmitoyl cystine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe