CID 10938259

Schembl29711434

Structural Information

Molecular Formula
C21H39NO6
SMILES
CCCCCCC(=O)CCCCCC/C=C/[C@@H]([C@H]([C@@H]([C@@](C)(C(=O)O)N)O)O)O
InChI
InChI=1S/C21H39NO6/c1-3-4-5-10-13-16(23)14-11-8-6-7-9-12-15-17(24)18(25)19(26)21(2,22)20(27)28/h12,15,17-19,24-26H,3-11,13-14,22H2,1-2H3,(H,27,28)/b15-12+/t17-,18+,19-,21-/m0/s1
InChIKey
KEACSJIKRANUJC-NZBAJYJFSA-N
Compound name
(E,2S,3R,4R,5S)-2-amino-3,4,5-trihydroxy-2-methyl-14-oxoicos-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

401.27774 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.28502 195.5
[M+Na]+ 424.26696 201.0
[M-H]- 400.27046 194.1
[M+NH4]+ 419.31156 194.6
[M+K]+ 440.24090 197.6
[M+H-H2O]+ 384.27500 197.4
[M+HCOO]- 446.27594 192.3
[M+CH3COO]- 460.29159 220.5
[M+Na-2H]- 422.25241 195.6
[M]+ 401.27719 190.2
[M]- 401.27829 190.2
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.