CID 139588187

Filipin i

Structural Information

Molecular Formula
C35H58O9
SMILES
CCCCCCC1CCC(CC(CC(CC(CC(CC(/C(=C\C=C/C=C\C=C/C=C\[C@@H]([C@H](OC1=O)C)O)/C)O)O)O)O)O)O
InChI
InChI=1S/C35H58O9/c1-4-5-6-13-16-27-18-19-28(36)20-29(37)21-30(38)22-31(39)23-32(40)24-34(42)25(2)15-12-10-8-7-9-11-14-17-33(41)26(3)44-35(27)43/h7-12,14-15,17,26-34,36-42H,4-6,13,16,18-24H2,1-3H3/b8-7-,11-9-,12-10-,17-14-,25-15-/t26-,27?,28?,29?,30?,31?,32?,33+,34?/m1/s1
InChIKey
NCASPJXONCITPG-RMVWCWMFSA-N
Compound name
(17Z,19Z,21Z,23Z,25Z,27S,28R)-3-hexyl-6,8,10,12,14,16,27-heptahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

772
References

0
Patents

622.4081 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.41538 251.5
[M+Na]+ 645.39732 249.6
[M-H]- 621.40082 248.2
[M+NH4]+ 640.44192 244.2
[M+K]+ 661.37126 247.0
[M+H-H2O]+ 605.40536 249.2
[M+HCOO]- 667.40630 250.4
[M+CH3COO]- 681.42195 241.6
[M+Na-2H]- 643.38277 238.2
[M]+ 622.40755 240.4
[M]- 622.40865 240.4
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.