CID 132838897

Simplifungin

Structural Information

Molecular Formula
C18H37NO4
SMILES
CCCCCC[C@H](CCCCCCCC[C@H]([C@@H](C(=O)O)N)O)O
InChI
InChI=1S/C18H37NO4/c1-2-3-4-9-12-15(20)13-10-7-5-6-8-11-14-16(21)17(19)18(22)23/h15-17,20-21H,2-14,19H2,1H3,(H,22,23)/t15-,16-,17+/m1/s1
InChIKey
YQZPQSWEHQDLFL-ZACQAIPSSA-N
Compound name
(2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.27225 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.27953 187.3
[M+Na]+ 354.26147 189.9
[M+NH4]+ 349.30607 189.7
[M+K]+ 370.23541 187.0
[M-H]- 330.26497 182.5
[M+Na-2H]- 352.24692 183.2
[M]+ 331.27170 185.5
[M]- 331.27280 185.5
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.