CID 502284

Chembl1183488

Structural Information

Molecular Formula
C24H44N4O7
SMILES
CCCCCCCCCCCCO[C@@H]([C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C)[C@@H](CO)O
InChI
InChI=1S/C24H44N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-34-21(18(31)15-29)22-20(27-16(2)30)17(28-24(25)26)14-19(35-22)23(32)33/h14,17-18,20-22,29,31H,3-13,15H2,1-2H3,(H,27,30)(H,32,33)(H4,25,26,28)/t17-,18+,20+,21+,22+/m0/s1
InChIKey
YLOJBTIMLDRMEJ-OMTGHCCBSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-dodecoxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

500.321 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.32828 226.7
[M+Na]+ 523.31022 222.8
[M-H]- 499.31372 224.6
[M+NH4]+ 518.35482 222.8
[M+K]+ 539.28416 223.1
[M+H-H2O]+ 483.31826 216.8
[M+HCOO]- 545.31920 223.5
[M+CH3COO]- 559.33485 252.7
[M+Na-2H]- 521.29567 217.5
[M]+ 500.32045 226.6
[M]- 500.32155 226.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.