PubChemLite - Tumonoic acid g (C25H43NO7)

Structural Information

Molecular Formula

SMILES

CCCCCCCC[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)O

InChI

InChI=1S/C25H43NO7/c1-6-8-9-10-11-12-14-18(4)22(27)26-16-13-15-20(26)24(30)33-21(17(3)7-2)25(31)32-19(5)23(28)29/h17-21H,6-16H2,1-5H3,(H,28,29)/t17-,18-,19-,20-,21+/m0/s1

InChIKey

NHPBYMFQSUHYPK-UQVNRYHBSA-N

Compound name

(2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic 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]+	470.31124	218.6
[M+Na]+	492.29318	216.4
[M-H]-	468.29668	216.9
[M+NH4]+	487.33778	228.5
[M+K]+	508.26712	216.6
[M+H-H2O]+	452.30122	211.4
[M+HCOO]-	514.30216	216.0
[M+CH3COO]-	528.31781	236.5
[M+Na-2H]-	490.27863	205.3
[M]+	469.30341	223.4
[M]-	469.30451	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.31124

218.6

[M+Na]+

492.29318

216.4

[M-H]-

468.29668

216.9

[M+NH4]+

487.33778

228.5

[M+K]+

508.26712

216.6

[M+H-H2O]+

452.30122

211.4

[M+HCOO]-

514.30216

216.0

[M+CH3COO]-

528.31781

236.5

[M+Na-2H]-

490.27863

205.3

[M]+

469.30341

223.4

[M]-

469.30451

223.4

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

Tumonoic acid g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe