CID 171119968

Crispin a

Structural Information

Molecular Formula
C40H75NO9
SMILES
CCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)[C@@H](CCCC/C=C\CCCCCCC)O)O
InChI
InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-14-12-10-8-6-4-2/h18,21,26,28,32-38,40,42-47H,3-17,19-20,22-25,27,29-31H2,1-2H3,(H,41,48)/b21-18-,28-26+/t32-,33+,34+,35+,36+,37-,38+,40-/m0/s1
InChIKey
QPTPZSZFAKCJBK-SBLCKCEXSA-N
Compound name
(Z,2R)-2-hydroxy-N-[(E,2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]pentadec-7-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

713.5442 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.55148 274.0
[M+Na]+ 736.53342 275.4
[M-H]- 712.53692 267.5
[M+NH4]+ 731.57802 270.1
[M+K]+ 752.50736 276.6
[M+H-H2O]+ 696.54146 270.9
[M+HCOO]- 758.54240 272.4
[M+CH3COO]- 772.55805 278.0
[M+Na-2H]- 734.51887 252.8
[M]+ 713.54365 266.4
[M]- 713.54475 266.4
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.