CID 502278

Chembl1182751

Structural Information

Molecular Formula
C28H51N5O7
SMILES
CCCCCCCCCCCCCCCC(=O)N[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/C28H51N5O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(37)33-25(21(36)18-34)26-24(31-19(2)35)20(32-28(29)30)17-22(40-26)27(38)39/h17,20-21,24-26,34,36H,3-16,18H2,1-2H3,(H,31,35)(H,33,37)(H,38,39)(H4,29,30,32)/t20-,21+,24+,25+,26+/m0/s1
InChIKey
OBSYYCIJDVZXFK-TYFVSSEGSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2S)-1-(hexadecanoylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

569.37885 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.38613 234.3
[M+Na]+ 592.36807 248.3
[M-H]- 568.37157 243.3
[M+NH4]+ 587.41267 235.8
[M+K]+ 608.34201 240.2
[M+H-H2O]+ 552.37611 233.5
[M+HCOO]- 614.37705 230.7
[M+CH3COO]- 628.39270 269.4
[M+Na-2H]- 590.35352 223.0
[M]+ 569.37830 220.3
[M]- 569.37940 220.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.