PubChemLite - Chatenaytrienin 2 (C35H60O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC/C=C\CC/C=C\CC/C=C\CCCCCCCCC1=C[C@@H](OC1=O)C

InChI

InChI=1S/C35H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33(2)37-35(34)36/h14-15,18-19,22-23,32-33H,3-13,16-17,20-21,24-31H2,1-2H3/b15-14-,19-18-,23-22-/t33-/m0/s1

InChIKey

GTXRLWWQVRDMLK-NTMIIVPOSA-N

Compound name

(2S)-2-methyl-4-[(9Z,13Z,17Z)-triaconta-9,13,17-trienyl]-2H-furan-5-one

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]+	513.46663	245.7
[M+Na]+	535.44857	244.2
[M-H]-	511.45207	245.2
[M+NH4]+	530.49317	253.0
[M+K]+	551.42251	235.5
[M+H-H2O]+	495.45661	236.4
[M+HCOO]-	557.45755	260.9
[M+CH3COO]-	571.47320	250.2
[M+Na-2H]-	533.43402	236.5
[M]+	512.45880	255.5
[M]-	512.45990	255.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.46663

245.7

[M+Na]+

535.44857

244.2

[M-H]-

511.45207

245.2

[M+NH4]+

530.49317

253.0

[M+K]+

551.42251

235.5

[M+H-H2O]+

495.45661

236.4

[M+HCOO]-

557.45755

260.9

[M+CH3COO]-

571.47320

250.2

[M+Na-2H]-

533.43402

236.5

[M]+

512.45880

255.5

[M]-

512.45990

255.5

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

Chatenaytrienin 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe