PubChemLite - Tumonoic acid b (C28H47NO8)

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)O)O

InChI

InChI=1S/C28H47NO8/c1-7-9-10-11-12-13-15-19(4)23(30)20(5)25(31)29-17-14-16-22(29)27(34)37-24(18(3)8-2)28(35)36-21(6)26(32)33/h15,18,20-24,30H,7-14,16-17H2,1-6H3,(H,32,33)/b19-15+/t18-,20+,21-,22-,23+,24+/m0/s1

InChIKey

HYPDCGGBAFGHKA-JILBMGCCSA-N

Compound name

(2S)-2-[(2R,3S)-2-[(2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]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]+	526.33742	224.6
[M+Na]+	548.31936	237.0
[M-H]-	524.32286	229.2
[M+NH4]+	543.36396	240.0
[M+K]+	564.29330	234.0
[M+H-H2O]+	508.32740	230.9
[M+HCOO]-	570.32834	219.0
[M+CH3COO]-	584.34399	245.3
[M+Na-2H]-	546.30481	216.4
[M]+	525.32959	225.1
[M]-	525.33069	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.33742

224.6

[M+Na]+

548.31936

237.0

[M-H]-

524.32286

229.2

[M+NH4]+

543.36396

240.0

[M+K]+

564.29330

234.0

[M+H-H2O]+

508.32740

230.9

[M+HCOO]-

570.32834

219.0

[M+CH3COO]-

584.34399

245.3

[M+Na-2H]-

546.30481

216.4

[M]+

525.32959

225.1

[M]-

525.33069

225.1

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

Tumonoic acid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe