CID 502295

Chembl1179046

Structural Information

Molecular Formula
C20H36N4O5
SMILES
CCCCCCCCO[C@H](CC)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C
InChI
InChI=1S/C20H36N4O5/c1-4-6-7-8-9-10-11-28-15(5-2)18-17(23-13(3)25)14(24-20(21)22)12-16(29-18)19(26)27/h12,14-15,17-18H,4-11H2,1-3H3,(H,23,25)(H,26,27)(H4,21,22,24)/t14-,15+,17+,18-/m0/s1
InChIKey
KHKMSELTEQHSSL-IDCNUPLLSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-1-octoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.2686 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.27588 206.6
[M+Na]+ 435.25782 206.0
[M-H]- 411.26132 208.0
[M+NH4]+ 430.30242 213.7
[M+K]+ 451.23176 206.0
[M+H-H2O]+ 395.26586 197.2
[M+HCOO]- 457.26680 223.9
[M+CH3COO]- 471.28245 239.4
[M+Na-2H]- 433.24327 200.5
[M]+ 412.26805 206.5
[M]- 412.26915 206.5
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.