PubChemLite - Methyl tumonoate b (C29H49NO8)

Structural Information

Molecular Formula

SMILES

CCCCCCC/C=C(\C)/[C@H]([C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(=O)OC)O

InChI

InChI=1S/C29H49NO8/c1-8-10-11-12-13-14-16-20(4)24(31)21(5)26(32)30-18-15-17-23(30)28(34)38-25(19(3)9-2)29(35)37-22(6)27(33)36-7/h16,19,21-25,31H,8-15,17-18H2,1-7H3/b20-16+/t19-,21+,22-,23-,24+,25+/m0/s1

InChIKey

RYWKXTITOBZASH-DZOJKPGOSA-N

Compound name

[(2R,3S)-1-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-methyl-1-oxopentan-2-yl] (2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carboxylate

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]+	540.35308	230.2
[M+Na]+	562.33502	243.5
[M-H]-	538.33852	235.0
[M+NH4]+	557.37962	247.9
[M+K]+	578.30896	240.7
[M+H-H2O]+	522.34306	237.5
[M+HCOO]-	584.34400	225.9
[M+CH3COO]-	598.35965	249.5
[M+Na-2H]-	560.32047	222.3
[M]+	539.34525	232.0
[M]-	539.34635	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.35308

230.2

[M+Na]+

562.33502

243.5

[M-H]-

538.33852

235.0

[M+NH4]+

557.37962

247.9

[M+K]+

578.30896

240.7

[M+H-H2O]+

522.34306

237.5

[M+HCOO]-

584.34400

225.9

[M+CH3COO]-

598.35965

249.5

[M+Na-2H]-

560.32047

222.3

[M]+

539.34525

232.0

[M]-

539.34635

232.0

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

Methyl tumonoate b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe