CID 6474278

Chembl87902

Structural Information

Molecular Formula
C43H60O15
SMILES
CCCCCCCC(=O)O[C@@H]1[C@H]([C@@]2([C@@]([C@H](O[C@]1(O2)CCC(=C)[C@H]([C@H](C)CC3=CC=CC=C3)OC(=O)C)C(=O)O)(C(=O)O)O)C(=O)O)OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC
InChI
InChI=1S/C43H60O15/c1-8-10-11-12-16-19-32(45)55-35-36(56-33(46)21-20-27(4)24-26(3)9-2)43(40(51)52)42(53,39(49)50)37(38(47)48)57-41(35,58-43)23-22-28(5)34(54-30(7)44)29(6)25-31-17-14-13-15-18-31/h13-15,17-18,20-21,26-27,29,34-37,53H,5,8-12,16,19,22-25H2,1-4,6-7H3,(H,47,48)(H,49,50)(H,51,52)/b21-20+/t26-,27+,29+,34+,35+,36+,37+,41-,42+,43-/m0/s1
InChIKey
DBKOERUHHMBPJD-HXMDHCEASA-N
Compound name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.39325 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.40053 248.3
[M+Na]+ 839.38247 248.5
[M-H]- 815.38597 253.9
[M+NH4]+ 834.42707 250.9
[M+K]+ 855.35641 239.2
[M+H-H2O]+ 799.39051 234.2
[M+HCOO]- 861.39145 252.4
[M+CH3COO]- 875.40710 294.1
[M+Na-2H]- 837.36792 274.7
[M]+ 816.39270 270.7
[M]- 816.39380 270.7
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.