PubChemLite - N-acetyl-s-geranylgeranyl-l-cysteine (C25H41NO3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H41NO3S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)26-23(6)27/h10,12,14,16,24H,7-9,11,13,15,17-18H2,1-6H3,(H,26,27)(H,28,29)/b20-12+,21-14+,22-16+/t24-/m0/s1

InChIKey

PKFBJSDMCRJYDC-GEZSXCAASA-N

Compound name

(2R)-2-acetamido-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]+	436.28798	216.0
[M+Na]+	458.26992	213.9
[M-H]-	434.27342	211.8
[M+NH4]+	453.31452	228.6
[M+K]+	474.24386	208.4
[M+H-H2O]+	418.27796	208.6
[M+HCOO]-	480.27890	218.6
[M+CH3COO]-	494.29455	233.0
[M+Na-2H]-	456.25537	203.0
[M]+	435.28015	219.0
[M]-	435.28125	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.28798

216.0

[M+Na]+

458.26992

213.9

[M-H]-

434.27342

211.8

[M+NH4]+

453.31452

228.6

[M+K]+

474.24386

208.4

[M+H-H2O]+

418.27796

208.6

[M+HCOO]-

480.27890

218.6

[M+CH3COO]-

494.29455

233.0

[M+Na-2H]-

456.25537

203.0

[M]+

435.28015

219.0

[M]-

435.28125

219.0

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

N-acetyl-s-geranylgeranyl-l-cysteine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe