CID 145952701

Chembl4166627

Structural Information

Molecular Formula
C44H84O11
SMILES
C/C/1=C/C(=O)O[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@H](C[C@H](C[C@@H](CCC[C@H](CCC[C@H](C[C@H](CCCCC1)O)O)O)O)O)O)O)O)O)C(C)(C)C
InChI
InChI=1S/C44H84O11/c1-32-14-6-5-7-15-37(49)29-38(50)24-10-20-35(47)22-12-26-40(52)31-41(53)30-39(51)25-11-21-34(46)18-8-16-33(45)17-9-19-36(48)23-13-27-42(44(2,3)4)55-43(54)28-32/h28,33-42,45-53H,5-27,29-31H2,1-4H3/b32-28-/t33-,34+,35+,36-,37+,38-,39-,40-,41-,42+/m1/s1
InChIKey
GMYBARKHHWBGAC-UEJQJJBFSA-N
Compound name
(3Z,10S,12R,16S,20R,22R,24R,28S,32R,36R,40S)-40-tert-butyl-10,12,16,20,22,24,28,32,36-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

788.6014 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.60868 281.4
[M+Na]+ 811.59062 285.0
[M-H]- 787.59412 274.8
[M+NH4]+ 806.63522 279.0
[M+K]+ 827.56456 268.4
[M+H-H2O]+ 771.59866 245.7
[M+HCOO]- 833.59960 280.0
[M+CH3COO]- 847.61525 262.1
[M+Na-2H]- 809.57607 298.3
[M]+ 788.60085 280.4
[M]- 788.60195 280.4
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.