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

2264
Patents

401.27774 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.285016 203.8
[M+Na]+ 424.266958 201.5
[M-H]- 400.270464 193.7
[M+NH4]+ 419.311563 194.1
[M+K]+ 440.240898 198.6
[M+H-H2O]+ 384.275000 197.1
[M+HCOO]- 446.275941 195.7
[M+CH3COO]- 460.291591 219.5
[M+Na-2H]- 422.252406 196.8
[M]+ 401.27719142 191.1
[M]- 401.27828858 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

literature stripe

Patent stripe

patents stripe