PubChemLite - L-cysteine, n-[(2e,6e,10e)-3,7,11,15-tetramethyl-1-oxo-2,6,10,14-hexadecatetraenyl]- (C23H37NO3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H37NO3S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-22(25)24-21(16-28)23(26)27/h9,11,13,15,21,28H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H,26,27)/b18-11+,19-13+,20-15+/t21-/m0/s1

InChIKey

UBCKUGRWFMEXIF-WONWMLGISA-N

Compound name

(2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]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]+	408.25670	207.5
[M+Na]+	430.23864	206.2
[M-H]-	406.24214	203.6
[M+NH4]+	425.28324	221.5
[M+K]+	446.21258	201.1
[M+H-H2O]+	390.24668	200.3
[M+HCOO]-	452.24762	212.3
[M+CH3COO]-	466.26327	227.2
[M+Na-2H]-	428.22409	195.3
[M]+	407.24887	209.7
[M]-	407.24997	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.25670

207.5

[M+Na]+

430.23864

206.2

[M-H]-

406.24214

203.6

[M+NH4]+

425.28324

221.5

[M+K]+

446.21258

201.1

[M+H-H2O]+

390.24668

200.3

[M+HCOO]-

452.24762

212.3

[M+CH3COO]-

466.26327

227.2

[M+Na-2H]-

428.22409

195.3

[M]+

407.24887

209.7

[M]-

407.24997

209.7

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

L-cysteine, n-[(2e,6e,10e)-3,7,11,15-tetramethyl-1-oxo-2,6,10,14-hexadecatetraenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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