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 243.5
[M+Na]+ 645.39732 247.9
[M+NH4]+ 640.44192 242.2
[M+K]+ 661.37126 245.8
[M-H]- 621.40082 245.3
[M+Na-2H]- 643.38277 241.6
[M]+ 622.40755 243.4
[M]- 622.40865 243.4
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.