CID 134160382

Sn-1,2-diricinolein

Structural Information

Molecular Formula
C39H72O7
SMILES
CCCCCC[C@@H](C/C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C[C@H](CCCCCC)O)O
InChI
InChI=1S/C39H72O7/c1-3-5-7-21-27-35(41)29-23-17-13-9-11-15-19-25-31-38(43)45-34-37(33-40)46-39(44)32-26-20-16-12-10-14-18-24-30-36(42)28-22-8-6-4-2/h17-18,23-24,35-37,40-42H,3-16,19-22,25-34H2,1-2H3/b23-17+,24-18-/t35-,36-,37-/m0/s1
InChIKey
IZAGFRITZBFHFI-TUAYVKMKSA-N
Compound name
[(2S)-3-hydroxy-2-[(Z,12S)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E,12S)-12-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

652.52783 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.53511 268.2
[M+Na]+ 675.51705 268.8
[M+NH4]+ 670.56165 270.0
[M+K]+ 691.49099 269.6
[M-H]- 651.52055 257.9
[M+Na-2H]- 673.50250 267.4
[M]+ 652.52728 265.6
[M]- 652.52838 265.6
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