CID 171119279

Annosquatin b

Structural Information

Molecular Formula
C37H66O9
SMILES
CCCCCC(CCCCCCC[C@H]([C@@H]1CC[C@H](O1)[C@H](CC[C@@H]([C@@H]2CC[C@H](O2)[C@@H](CCCCCC3=C[C@@H](OC3=O)C)O)O)O)O)O
InChI
InChI=1S/C37H66O9/c1-3-4-9-15-28(38)16-11-6-5-7-12-17-29(39)33-21-23-35(45-33)31(41)19-20-32(42)36-24-22-34(46-36)30(40)18-13-8-10-14-27-25-26(2)44-37(27)43/h25-26,28-36,38-42H,3-24H2,1-2H3/t26-,28?,29+,30+,31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
VJSMZPUJLVDXSO-JBUUXRNWSA-N
Compound name
(2S)-4-[(6R)-6-[(2S,5S)-5-[(1S,4S)-4-[(2S,5S)-5-[(1R)-1,9-dihydroxytetradecyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-6-hydroxyhexyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.4707 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.47798 271.3
[M+Na]+ 677.45992 262.2
[M-H]- 653.46342 272.5
[M+NH4]+ 672.50452 268.7
[M+K]+ 693.43386 261.9
[M+H-H2O]+ 637.46796 266.5
[M+HCOO]- 699.46890 270.8
[M+CH3COO]- 713.48455 263.1
[M+Na-2H]- 675.44537 253.0
[M]+ 654.47015 274.3
[M]- 654.47125 274.3
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.