CID 155546225

Chembl4530971

Structural Information

Molecular Formula
C37H66O7
SMILES
CCCCCCCCCCCC/C=C/CC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCC(CCCCC[C@@H](CC2=C[C@@H](OC2=O)C)O)O)O)O
InChI
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-16-18-21-32(39)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/b15-14+/t29-,31?,32-,33-,34-,35-,36-/m0/s1
InChIKey
DBOZPVVTYAUEJV-ZFLUTHKMSA-N
Compound name
(2S)-2-methyl-4-[(2S,11S)-2,8,11-trihydroxy-11-[(2S,5S)-5-[(E,1S)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

622.48083 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.48811 270.5
[M+Na]+ 645.47005 263.3
[M-H]- 621.47355 268.4
[M+NH4]+ 640.51465 252.1
[M+K]+ 661.44399 259.3
[M+H-H2O]+ 605.47809 262.9
[M+HCOO]- 667.47903 261.2
[M+CH3COO]- 681.49468 260.0
[M+Na-2H]- 643.45550 253.9
[M]+ 622.48028 275.7
[M]- 622.48138 275.7
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.