CID 3035960

Ns00122285

Structural Information

Molecular Formula
C22H37NO5
SMILES
C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](C3)C4)(COC(=O)CN)O)(C)CO)O
InChI
InChI=1S/C22H37NO5/c1-19(12-24)16-4-3-14-9-15-10-21(14,20(16,2)6-5-17(19)25)7-8-22(15,27)13-28-18(26)11-23/h14-17,24-25,27H,3-13,23H2,1-2H3/t14-,15+,16-,17+,19-,20-,21-,22-/m0/s1
InChIKey
IOASYARYEYRREA-GTPITJCNSA-N
Compound name
[(1S,2S,5R,6R,7R,10S,12R,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl 2-aminoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.26718 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.274456 196.5
[M+Na]+ 418.256398 199.9
[M-H]- 394.259904 194.8
[M+NH4]+ 413.301003 217.7
[M+K]+ 434.230338 195.0
[M+H-H2O]+ 378.264440 192.2
[M+HCOO]- 440.265381 200.2
[M+CH3COO]- 454.281031 218.8
[M+Na-2H]- 416.241846 197.3
[M]+ 395.26663142 190.9
[M]- 395.26772858 190.9
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.