PubChemLite - All-trans-geranylgeranylcysteine (C23H39NO2S)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)N)/C)/C)/C)C

InChI

InChI=1S/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-17-22(24)23(25)26/h9,11,13,15,22H,6-8,10,12,14,16-17,24H2,1-5H3,(H,25,26)/b19-11+,20-13+,21-15+/t22-/m0/s1

InChIKey

ZVHYBHXYDZELLD-REPDADMKSA-N

Compound name

(2R)-2-amino-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]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]+	394.27742	206.4
[M+Na]+	416.25936	205.1
[M-H]-	392.26286	201.9
[M+NH4]+	411.30396	216.5
[M+K]+	432.23330	199.1
[M+H-H2O]+	376.26740	199.1
[M+HCOO]-	438.26834	213.2
[M+CH3COO]-	452.28399	225.3
[M+Na-2H]-	414.24481	193.9
[M]+	393.26959	207.5
[M]-	393.27069	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.27742

206.4

[M+Na]+

416.25936

205.1

[M-H]-

392.26286

201.9

[M+NH4]+

411.30396

216.5

[M+K]+

432.23330

199.1

[M+H-H2O]+

376.26740

199.1

[M+HCOO]-

438.26834

213.2

[M+CH3COO]-

452.28399

225.3

[M+Na-2H]-

414.24481

193.9

[M]+

393.26959

207.5

[M]-

393.27069

207.5

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

All-trans-geranylgeranylcysteine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe