CID 171121378

(5s)-5-methyl-3-[(2r,13r)-2,8,13-trihydroxy-13-[(2r,5r)-5-[(z,1r)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one

Structural Information

Molecular Formula
C37H68O7
SMILES
CCCCCCCCCC/C=C\CC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC(CCCCC[C@H](CC2C[C@@H](OC2=O)C)O)O)O)O
InChI
InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-33(40)35-25-26-36(44-35)34(41)24-19-18-21-31(38)20-15-14-16-22-32(39)28-30-27-29(2)43-37(30)42/h12-13,29-36,38-41H,3-11,14-28H2,1-2H3/b13-12-/t29-,30?,31?,32+,33+,34+,35+,36+/m0/s1
InChIKey
SHAKTEAAWDSPKZ-ZRIHOTOYSA-N
Compound name
(5S)-5-methyl-3-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.4965 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.50378 271.2
[M+Na]+ 647.48572 263.1
[M-H]- 623.48922 268.7
[M+NH4]+ 642.53032 255.4
[M+K]+ 663.45966 259.2
[M+H-H2O]+ 607.49376 263.9
[M+HCOO]- 669.49470 264.7
[M+CH3COO]- 683.51035 260.5
[M+Na-2H]- 645.47117 253.9
[M]+ 624.49595 275.1
[M]- 624.49705 275.1
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.