CID 172407772

Sphingofungin b1

Structural Information

Molecular Formula
C20H39NO5
SMILES
CCCCCC[C@H](CCCCCC/C=C/[C@@H](C[C@@H]([C@@H](C(=O)O)N)O)O)O
InChI
InChI=1S/C20H39NO5/c1-2-3-4-9-12-16(22)13-10-7-5-6-8-11-14-17(23)15-18(24)19(21)20(25)26/h11,14,16-19,22-24H,2-10,12-13,15,21H2,1H3,(H,25,26)/b14-11+/t16-,17+,18+,19+/m1/s1
InChIKey
SBZQHLPRUFVFDF-ZMTHGBDOSA-N
Compound name
(E,2S,3S,5R,14R)-2-amino-3,5,14-trihydroxyicos-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.28284 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.29012 200.7
[M+Na]+ 396.27206 198.7
[M-H]- 372.27556 192.3
[M+NH4]+ 391.31666 196.0
[M+K]+ 412.24600 195.4
[M+H-H2O]+ 356.28010 193.6
[M+HCOO]- 418.28104 194.7
[M+CH3COO]- 432.29669 215.8
[M+Na-2H]- 394.25751 191.4
[M]+ 373.28229 200.1
[M]- 373.28339 200.1
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.