CID 6436596

Arlacel a

Structural Information

Molecular Formula
C24H42O5
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC1COC2C1OCC2O
InChI
InChI=1S/C24H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)29-21-19-28-23-20(25)18-27-24(21)23/h9-10,20-21,23-25H,2-8,11-19H2,1H3/b10-9-
InChIKey
JDRAOGVAQOVDEB-KTKRTIGZSA-N
Compound name
(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

88
References

1119
Patents

410.30322 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.31050 211.2
[M+Na]+ 433.29244 211.7
[M-H]- 409.29594 212.5
[M+NH4]+ 428.33704 223.0
[M+K]+ 449.26638 209.0
[M+H-H2O]+ 393.30048 205.3
[M+HCOO]- 455.30142 224.4
[M+CH3COO]- 469.31707 222.8
[M+Na-2H]- 431.27789 206.0
[M]+ 410.30267 217.3
[M]- 410.30377 217.3
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