CID 6438394

Myriocin

Structural Information

Molecular Formula
C21H39NO6
SMILES
CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@@](CO)(C(=O)O)N)O)O
InChI
InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1
InChIKey
ZZIKIHCNFWXKDY-GNTQXERDSA-N
Compound name
(E,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

285
References

4033
Patents

401.27774 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.28502 203.8
[M+Na]+ 424.26696 201.5
[M-H]- 400.27046 193.7
[M+NH4]+ 419.31156 194.1
[M+K]+ 440.24090 198.6
[M+H-H2O]+ 384.27500 197.1
[M+HCOO]- 446.27594 195.7
[M+CH3COO]- 460.29159 219.5
[M+Na-2H]- 422.25241 196.8
[M]+ 401.27719 191.1
[M]- 401.27829 191.1
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.