Pantethine (C22H42N4O8S2)

Structural Information

Molecular Formula

SMILES

CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O

InChI

InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1

InChIKey

DJWYOLJPSHDSAL-ROUUACIJSA-N

Compound name

(2R)-N-[3-[2-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide

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]+	555.251676	222.4
[M+Na]+	577.233618	225.6
[M-H]-	553.237124	225.3
[M+NH4]+	572.278223	221.9
[M+K]+	593.207558	224.4
[M+H-H2O]+	537.241660	214.5
[M+HCOO]-	599.242601	210.4
[M+CH3COO]-	613.258251	249.9
[M+Na-2H]-	575.219066	209.0
[M]+	554.24385142	215.2
[M]-	554.24494858	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.251676

222.4

[M+Na]+

577.233618

225.6

[M-H]-

553.237124

225.3

[M+NH4]+

572.278223

221.9

[M+K]+

593.207558

224.4

[M+H-H2O]+

537.241660

214.5

[M+HCOO]-

599.242601

210.4

[M+CH3COO]-

613.258251

249.9

[M+Na-2H]-

575.219066

209.0

[M]+

554.24385142

215.2

[M]-

554.24494858

215.2

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

Pantethine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe