PubChemLite - Tumonoic acid h (C26H45NO7)

Structural Information

Molecular Formula

SMILES

CCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)O[C@@H](C(C)C)C(=O)O

InChI

InChI=1S/C26H45NO7/c1-7-8-9-10-11-12-14-19(6)23(28)27-16-13-15-20(27)25(31)34-22(18(4)5)26(32)33-21(17(2)3)24(29)30/h17-22H,7-16H2,1-6H3,(H,29,30)/t19-,20-,21-,22+/m0/s1

InChIKey

XZDDLHQSVWZOPD-MYGLTJDJSA-N

Compound name

(2S)-3-methyl-2-[(2R)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic 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]+	484.32688	221.9
[M+Na]+	506.30882	231.1
[M-H]-	482.31232	220.9
[M+NH4]+	501.35342	233.0
[M+K]+	522.28276	219.8
[M+H-H2O]+	466.31686	214.9
[M+HCOO]-	528.31780	216.2
[M+CH3COO]-	542.33345	240.3
[M+Na-2H]-	504.29427	207.2
[M]+	483.31905	219.4
[M]-	483.32015	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.32688

221.9

[M+Na]+

506.30882

231.1

[M-H]-

482.31232

220.9

[M+NH4]+

501.35342

233.0

[M+K]+

522.28276

219.8

[M+H-H2O]+

466.31686

214.9

[M+HCOO]-

528.31780

216.2

[M+CH3COO]-

542.33345

240.3

[M+Na-2H]-

504.29427

207.2

[M]+

483.31905

219.4

[M]-

483.32015

219.4

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

Tumonoic acid h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe